[4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate

C32H33FN4O5 — CID 175407613

IUPAC[4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate
SMILESCc1c(NC(=O)Nc2ccc(C3CCCC3)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C32H33FN4O5/c1-20-29(35-31(39)34-26-15-12-23(13-16-26)22-6-4-5-7-22)27-18-25(33)14-17-28(27)37(20)32(40)42-41-30(38)24-10-8-21(9-11-24)19-36(2)3/h8-18,22H,4-7,19H2,1-3H3,(H2,34,35,39)
InChIKeyFWZIAFMNISOAHH-UHFFFAOYSA-N
MW572.64 g/mol
LogP7.21
Rot. Bonds6

About [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate

[4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate (PubChem CID 175407613) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate
PubChem CID175407613
Molecular FormulaC32H33FN4O5
Molecular Weight572.64 g/mol
Exact Mass572.24
IUPAC Name[4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate
SMILESCc1c(NC(=O)Nc2ccc(C3CCCC3)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C32H33FN4O5/c1-20-29(35-31(39)34-26-15-12-23(13-16-26)22-6-4-5-7-22)27-18-25(33)14-17-28(27)37(20)32(40)42-41-30(38)24-10-8-21(9-11-24)19-36(2)3/h8-18,22H,4-7,19H2,1-3H3,(H2,34,35,39)
InChIKeyFWZIAFMNISOAHH-UHFFFAOYSA-N
XLogP7.21
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate
CID 121254611
Methyl 4-[[1-[[1-[[4-fluoro-1-(propan-2-ylcarbamoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211733
Tert-butyl 4-[1-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylindol-3-yl]benzoate
CID 156879021
[4-[(Dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate
CID 175407587
[4-[(Dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
CID 175407647
[4-[(Dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
CID 175407649
[4-[(Dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate
CID 175407650
2-[3-[(4-Ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
CID 175407691
2-[2-[3-[(4-Ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]-2-oxoethyl]benzoic acid
CID 175407734
[4-(Piperazin-1-ylmethyl)benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;dihydrochloride
CID 175408111
[4-[(Dimethylamino)methyl]benzoyl] 5-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
CID 175408135
[4-[(Dimethylamino)methyl]benzoyl] 3-[(4-ethylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate
CID 175408286

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
The IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate (CID 175407613) is [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate.
What is the SMILES notation for [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
The canonical SMILES for [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate is Cc1c(NC(=O)Nc2ccc(C3CCCC3)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
The InChIKey is FWZIAFMNISOAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-20-29(35-31(39)34-26-15-12-23(13-16-26)22-6-4-5-7-22)27-18-25(33)14-17-28(27)37(20)32(40)42-41-30(38)24-10-8-21(9-11-24)19-36(2)3/h8-18,22H,4-7,19H2,1-3H3,(H2,34,35,39).
What are the key properties of [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate?
[4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate has a molecular weight of 572.64 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]benzoyl] 3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoro-2-methylindole-1-carboperoxoate is sourced from PubChem (CID 175407613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).