3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid

C34H26Cl2N4O3 — CID 71155470

IUPAC3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C34H26Cl2N4O3/c1-19-8-9-23(34(42)43)16-27(19)39-33(41)31-29(26-15-14-25(36)17-28(26)38-31)32-30(22-6-4-3-5-7-22)37-18-40(32)20(2)21-10-12-24(35)13-11-21/h3-18,20,38H,1-2H3,(H,39,41)(H,42,43)/t20-/m0/s1
InChIKeyXTASYVTZVKZTKM-FQEVSTJZSA-N
MW609.51 g/mol
LogP8.87
Rot. Bonds7

About 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid

3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid (PubChem CID 71155470) has the molecular formula C34H26Cl2N4O3 and a molecular weight of 609.51 g/mol. Its IUPAC name is 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid
PubChem CID71155470
Molecular FormulaC34H26Cl2N4O3
Molecular Weight609.51 g/mol
Exact Mass608.14
IUPAC Name3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C34H26Cl2N4O3/c1-19-8-9-23(34(42)43)16-27(19)39-33(41)31-29(26-15-14-25(36)17-28(26)38-31)32-30(22-6-4-3-5-7-22)37-18-40(32)20(2)21-10-12-24(35)13-11-21/h3-18,20,38H,1-2H3,(H,39,41)(H,42,43)/t20-/m0/s1
InChIKeyXTASYVTZVKZTKM-FQEVSTJZSA-N
XLogP8.87
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.51
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid (CID 71155470) is 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid?
The InChIKey is XTASYVTZVKZTKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H26Cl2N4O3/c1-19-8-9-23(34(42)43)16-27(19)39-33(41)31-29(26-15-14-25(36)17-28(26)38-31)32-30(22-6-4-3-5-7-22)37-18-40(32)20(2)21-10-12-24(35)13-11-21/h3-18,20,38H,1-2H3,(H,39,41)(H,42,43)/t20-/m0/s1.
What are the key properties of 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid?
3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid has a molecular weight of 609.51 g/mol, XLogP of 8.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 71155470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).