1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide

C138H185IN18O10 — CID 160688254

IUPAC1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide
SMILESCCCCc1c(CC(=O)CCCN2CC[N+](C)(C)CC2)ccc(O)c1Cc1c[nH]c2ccccc12.CCCCc1cc(CC(=O)CCCC2CCNCC2)cc(Cc2c[nH]c3ccccc23)c1.CCCCc1cc(CC(=O)CCCN2CCN(C)CC2)cc(Cc2nc3ccccc3[nH]2)c1.CCCOc1cc(NC(=O)NCCC2CCNCC2)cc(OCc2cc3ccccc3[nH]2)c1.CCCOc1cc(NC(=O)NCCN2CCNCC2)cc(OCc2cc3ccccc3[nH]2)c1.[I-]
InChIInChI=1S/C30H41N3O2.C29H38N2O.C28H38N4O.C26H34N4O3.C25H33N5O3.HI/c1-4-5-10-26-23(20-25(34)9-8-15-32-16-18-33(2,3)19-17-32)13-14-30(35)28(26)21-24-22-31-29-12-7-6-11-27(24)29;1-2-3-7-23-16-24(19-26-21-31-29-11-5-4-10-28(26)29)18-25(17-23)20-27(32)9-6-8-22-12-14-30-15-13-22;1-3-4-8-22-17-23(20-25(33)9-7-12-32-15-13-31(2)14-16-32)19-24(18-22)21-28-29-26-10-5-6-11-27(26)30-28;1-2-13-32-23-15-21(30-26(31)28-12-9-19-7-10-27-11-8-19)16-24(17-23)33-18-22-14-20-5-3-4-6-25(20)29-22;1-2-13-32-22-15-20(29-25(31)27-9-12-30-10-7-26-8-11-30)16-23(17-22)33-18-21-14-19-5-3-4-6-24(19)28-21;/h6-7,11-14,22,31H,4-5,8-10,15-21H2,1-3H3;4-5,10-11,16-18,21-22,30-31H,2-3,6-9,12-15,19-20H2,1H3;5-6,10-11,17-19H,3-4,7-9,12-16,20-21H2,1-2H3,(H,29,30);3-6,14-17,19,27,29H,2,7-13,18H2,1H3,(H2,28,30,31);3-6,14-17,26,28H,2,7-13,18H2,1H3,(H2,27,29,31);1H
InChIKeyACRZSNOYLCTCDD-UHFFFAOYSA-N
MW2383.02 g/mol
LogP21.72
Rot. Bonds53

About 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide

1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide (PubChem CID 160688254) has the molecular formula C138H185IN18O10 and a molecular weight of 2383.02 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide
PubChem CID160688254
Molecular FormulaC138H185IN18O10
Molecular Weight2383.02 g/mol
Exact Mass2381.36
IUPAC Name1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide
SMILESCCCCc1c(CC(=O)CCCN2CC[N+](C)(C)CC2)ccc(O)c1Cc1c[nH]c2ccccc12.CCCCc1cc(CC(=O)CCCC2CCNCC2)cc(Cc2c[nH]c3ccccc23)c1.CCCCc1cc(CC(=O)CCCN2CCN(C)CC2)cc(Cc2nc3ccccc3[nH]2)c1.CCCOc1cc(NC(=O)NCCC2CCNCC2)cc(OCc2cc3ccccc3[nH]2)c1.CCCOc1cc(NC(=O)NCCN2CCNCC2)cc(OCc2cc3ccccc3[nH]2)c1.[I-]
InChIInChI=1S/C30H41N3O2.C29H38N2O.C28H38N4O.C26H34N4O3.C25H33N5O3.HI/c1-4-5-10-26-23(20-25(34)9-8-15-32-16-18-33(2,3)19-17-32)13-14-30(35)28(26)21-24-22-31-29-12-7-6-11-27(24)29;1-2-3-7-23-16-24(19-26-21-31-29-11-5-4-10-28(26)29)18-25(17-23)20-27(32)9-6-8-22-12-14-30-15-13-22;1-3-4-8-22-17-23(20-25(33)9-7-12-32-15-13-31(2)14-16-32)19-24(18-22)21-28-29-26-10-5-6-11-27(26)30-28;1-2-13-32-23-15-21(30-26(31)28-12-9-19-7-10-27-11-8-19)16-24(17-23)33-18-22-14-20-5-3-4-6-25(20)29-22;1-2-13-32-22-15-20(29-25(31)27-9-12-30-10-7-26-8-11-30)16-23(17-22)33-18-21-14-19-5-3-4-6-24(19)28-21;/h6-7,11-14,22,31H,4-5,8-10,15-21H2,1-3H3;4-5,10-11,16-18,21-22,30-31H,2-3,6-9,12-15,19-20H2,1H3;5-6,10-11,17-19H,3-4,7-9,12-16,20-21H2,1-2H3,(H,29,30);3-6,14-17,19,27,29H,2,7-13,18H2,1H3,(H2,28,30,31);3-6,14-17,26,28H,2,7-13,18H2,1H3,(H2,27,29,31);1H
InChIKeyACRZSNOYLCTCDD-UHFFFAOYSA-N
XLogP21.72
TPSA331.51 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds53
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002383.02
LogP ≤ 521.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide?
The IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide (CID 160688254) is 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide is CCCCc1c(CC(=O)CCCN2CC[N+](C)(C)CC2)ccc(O)c1Cc1c[nH]c2ccccc12.CCCCc1cc(CC(=O)CCCC2CCNCC2)cc(Cc2c[nH]c3ccccc23)c1.CCCCc1cc(CC(=O)CCCN2CCN(C)CC2)cc(Cc2nc3ccccc3[nH]2)c1.CCCOc1cc(NC(=O)NCCC2CCNCC2)cc(OCc2cc3ccccc3[nH]2)c1.CCCOc1cc(NC(=O)NCCN2CCNCC2)cc(OCc2cc3ccccc3[nH]2)c1.[I-].
What is the InChIKey of 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide?
The InChIKey is ACRZSNOYLCTCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O2.C29H38N2O.C28H38N4O.C26H34N4O3.C25H33N5O3.HI/c1-4-5-10-26-23(20-25(34)9-8-15-32-16-18-33(2,3)19-17-32)13-14-30(35)28(26)21-24-22-31-29-12-7-6-11-27(24)29;1-2-3-7-23-16-24(19-26-21-31-29-11-5-4-10-28(26)29)18-25(17-23)20-27(32)9-6-8-22-12-14-30-15-13-22;1-3-4-8-22-17-23(20-25(33)9-7-12-32-15-13-31(2)14-16-32)19-24(18-22)21-28-29-26-10-5-6-11-27(26)30-28;1-2-13-32-23-15-21(30-26(31)28-12-9-19-7-10-27-11-8-19)16-24(17-23)33-18-22-14-20-5-3-4-6-25(20)29-22;1-2-13-32-22-15-20(29-25(31)27-9-12-30-10-7-26-8-11-30)16-23(17-22)33-18-21-14-19-5-3-4-6-24(19)28-21;/h6-7,11-14,22,31H,4-5,8-10,15-21H2,1-3H3;4-5,10-11,16-18,21-22,30-31H,2-3,6-9,12-15,19-20H2,1H3;5-6,10-11,17-19H,3-4,7-9,12-16,20-21H2,1-2H3,(H,29,30);3-6,14-17,19,27,29H,2,7-13,18H2,1H3,(H2,28,30,31);3-6,14-17,26,28H,2,7-13,18H2,1H3,(H2,27,29,31);1H.
What are the key properties of 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide?
1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide has a molecular weight of 2383.02 g/mol, XLogP of 21.72, 53 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-ylmethyl)-5-butylphenyl]-5-(4-methylpiperazin-1-yl)pentan-2-one;1-[2-butyl-4-hydroxy-3-(1H-indol-3-ylmethyl)phenyl]-5-(4,4-dimethylpiperazin-4-ium-1-yl)pentan-2-one;1-[3-butyl-5-(1H-indol-3-ylmethyl)phenyl]-5-piperidin-4-ylpentan-2-one;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperazin-1-ylethyl)urea;1-[3-(1H-indol-2-ylmethoxy)-5-propoxyphenyl]-3-(2-piperidin-4-ylethyl)urea;iodide is sourced from PubChem (CID 160688254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).