3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid

C34H34Cl2N4O4 — CID 118394913

IUPAC3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C34H34Cl2N4O4/c1-18-14-24(15-19(2)30(18)36)44-13-7-10-25-26-11-12-27(35)29(28-20(3)39-40(5)21(28)4)31(26)38-32(25)33(41)37-17-22-8-6-9-23(16-22)34(42)43/h6,8-9,11-12,14-16,38H,7,10,13,17H2,1-5H3,(H,37,41)(H,42,43)
InChIKeyUIEBFHMSKKNVIG-UHFFFAOYSA-N
MW633.58 g/mol
LogP7.75
Rot. Bonds10

About 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid

3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 118394913) has the molecular formula C34H34Cl2N4O4 and a molecular weight of 633.58 g/mol. Its IUPAC name is 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid
PubChem CID118394913
Molecular FormulaC34H34Cl2N4O4
Molecular Weight633.58 g/mol
Exact Mass632.20
IUPAC Name3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C34H34Cl2N4O4/c1-18-14-24(15-19(2)30(18)36)44-13-7-10-25-26-11-12-27(35)29(28-20(3)39-40(5)21(28)4)31(26)38-32(25)33(41)37-17-22-8-6-9-23(16-22)34(42)43/h6,8-9,11-12,14-16,38H,7,10,13,17H2,1-5H3,(H,37,41)(H,42,43)
InChIKeyUIEBFHMSKKNVIG-UHFFFAOYSA-N
XLogP7.75
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid (CID 118394913) is 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid is Cc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is UIEBFHMSKKNVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N4O4/c1-18-14-24(15-19(2)30(18)36)44-13-7-10-25-26-11-12-27(35)29(28-20(3)39-40(5)21(28)4)31(26)38-32(25)33(41)37-17-22-8-6-9-23(16-22)34(42)43/h6,8-9,11-12,14-16,38H,7,10,13,17H2,1-5H3,(H,37,41)(H,42,43).
What are the key properties of 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid?
3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 633.58 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118394913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).