2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate

C95H98N20O8 — CID 160535880

IUPAC2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate
SMILESCCOC(=O)Cc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12.O=C(O)Cc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCC)c(CC)c1.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2Cc2ccc(C(=O)OC)cc2)c(CC)c1
InChIInChI=1S/C27H27N5O2.C24H25N5O2.C22H21N5O2.C22H25N5O2/c1-3-16-13-18(25(28)29)8-10-20(16)24-22(12-15-4-6-17(7-5-15)27(33)34-2)21-11-9-19(26(30)31)14-23(21)32-24;1-2-31-21(30)14-19-18-8-7-17(24-27-11-12-28-24)13-20(18)29-22(19)15-3-5-16(6-4-15)23-25-9-10-26-23;28-19(29)12-17-16-6-5-15(22-25-9-10-26-22)11-18(16)27-20(17)13-1-3-14(4-2-13)21-23-7-8-24-21;1-3-12-9-13(21(23)24)5-7-15(12)20-17(11-19(28)29-4-2)16-8-6-14(22(25)26)10-18(16)27-20/h4-11,13-14,32H,3,12H2,1-2H3,(H3,28,29)(H3,30,31);3-8,13,29H,2,9-12,14H2,1H3,(H,25,26)(H,27,28);1-6,11,27H,7-10,12H2,(H,23,24)(H,25,26)(H,28,29);5-10,27H,3-4,11H2,1-2H3,(H3,23,24)(H3,25,26)
InChIKeyQWDNKYPTFCGIMO-UHFFFAOYSA-N
MW1647.96 g/mol
LogP12.22
Rot. Bonds25

About 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate

2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate (PubChem CID 160535880) has the molecular formula C95H98N20O8 and a molecular weight of 1647.96 g/mol. Its IUPAC name is 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Name2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate
PubChem CID160535880
Molecular FormulaC95H98N20O8
Molecular Weight1647.96 g/mol
Exact Mass1646.79
IUPAC Name2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate
SMILESCCOC(=O)Cc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12.O=C(O)Cc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCC)c(CC)c1.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2Cc2ccc(C(=O)OC)cc2)c(CC)c1
InChIInChI=1S/C27H27N5O2.C24H25N5O2.C22H21N5O2.C22H25N5O2/c1-3-16-13-18(25(28)29)8-10-20(16)24-22(12-15-4-6-17(7-5-15)27(33)34-2)21-11-9-19(26(30)31)14-23(21)32-24;1-2-31-21(30)14-19-18-8-7-17(24-27-11-12-28-24)13-20(18)29-22(19)15-3-5-16(6-4-15)23-25-9-10-26-23;28-19(29)12-17-16-6-5-15(22-25-9-10-26-22)11-18(16)27-20(17)13-1-3-14(4-2-13)21-23-7-8-24-21;1-3-12-9-13(21(23)24)5-7-15(12)20-17(11-19(28)29-4-2)16-8-6-14(22(25)26)10-18(16)27-20/h4-11,13-14,32H,3,12H2,1-2H3,(H3,28,29)(H3,30,31);3-8,13,29H,2,9-12,14H2,1H3,(H,25,26)(H,27,28);1-6,11,27H,7-10,12H2,(H,23,24)(H,25,26)(H,28,29);5-10,27H,3-4,11H2,1-2H3,(H3,23,24)(H3,25,26)
InChIKeyQWDNKYPTFCGIMO-UHFFFAOYSA-N
XLogP12.22
TPSA476.40 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001647.96
LogP ≤ 512.22
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate?
The IUPAC name of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate (CID 160535880) is 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate.
What is the SMILES notation for 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate?
The canonical SMILES for 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate is CCOC(=O)Cc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12.O=C(O)Cc1c(-c2ccc(C3=NCCN3)cc2)[nH]c2cc(C3=NCCN3)ccc12.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCC)c(CC)c1.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2Cc2ccc(C(=O)OC)cc2)c(CC)c1.
What is the InChIKey of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate?
The InChIKey is QWDNKYPTFCGIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.C24H25N5O2.C22H21N5O2.C22H25N5O2/c1-3-16-13-18(25(28)29)8-10-20(16)24-22(12-15-4-6-17(7-5-15)27(33)34-2)21-11-9-19(26(30)31)14-23(21)32-24;1-2-31-21(30)14-19-18-8-7-17(24-27-11-12-28-24)13-20(18)29-22(19)15-3-5-16(6-4-15)23-25-9-10-26-23;28-19(29)12-17-16-6-5-15(22-25-9-10-26-22)11-18(16)27-20(17)13-1-3-14(4-2-13)21-23-7-8-24-21;1-3-12-9-13(21(23)24)5-7-15(12)20-17(11-19(28)29-4-2)16-8-6-14(22(25)26)10-18(16)27-20/h4-11,13-14,32H,3,12H2,1-2H3,(H3,28,29)(H3,30,31);3-8,13,29H,2,9-12,14H2,1H3,(H,25,26)(H,27,28);1-6,11,27H,7-10,12H2,(H,23,24)(H,25,26)(H,28,29);5-10,27H,3-4,11H2,1-2H3,(H3,23,24)(H3,25,26).
What are the key properties of 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate?
2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate has a molecular weight of 1647.96 g/mol, XLogP of 12.22, 25 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;ethyl 2-[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]acetate;ethyl 2-[6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetate;methyl 4-[[6-carbamimidoyl-2-(4-carbamimidoyl-2-ethylphenyl)-1H-indol-3-yl]methyl]benzoate is sourced from PubChem (CID 160535880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).