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

C34H35ClN4O4 — CID 118394942

IUPAC4-[[[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)NCc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C34H35ClN4O4/c1-19-16-25(17-20(2)30(19)35)43-15-7-10-27-26-8-6-9-28(29-21(3)38-39(5)22(29)4)31(26)37-32(27)33(40)36-18-23-11-13-24(14-12-23)34(41)42/h6,8-9,11-14,16-17,37H,7,10,15,18H2,1-5H3,(H,36,40)(H,41,42)
InChIKeyQTJFFKNXEPJDIT-UHFFFAOYSA-N
MW599.13 g/mol
LogP7.10
Rot. Bonds10

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

4-[[[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 118394942) has the molecular formula C34H35ClN4O4 and a molecular weight of 599.13 g/mol. Its IUPAC name is 4-[[[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 Name4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid
PubChem CID118394942
Molecular FormulaC34H35ClN4O4
Molecular Weight599.13 g/mol
Exact Mass598.23
IUPAC Name4-[[[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)NCc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C34H35ClN4O4/c1-19-16-25(17-20(2)30(19)35)43-15-7-10-27-26-8-6-9-28(29-21(3)38-39(5)22(29)4)31(26)37-32(27)33(40)36-18-23-11-13-24(14-12-23)34(41)42/h6,8-9,11-14,16-17,37H,7,10,15,18H2,1-5H3,(H,36,40)(H,41,42)
InChIKeyQTJFFKNXEPJDIT-UHFFFAOYSA-N
XLogP7.10
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 57.10
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 4-[[[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 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid (CID 118394942) is 4-[[[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 4-[[[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 4-[[[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)NCc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 4-[[[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 QTJFFKNXEPJDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O4/c1-19-16-25(17-20(2)30(19)35)43-15-7-10-27-26-8-6-9-28(29-21(3)38-39(5)22(29)4)31(26)37-32(27)33(40)36-18-23-11-13-24(14-12-23)34(41)42/h6,8-9,11-14,16-17,37H,7,10,15,18H2,1-5H3,(H,36,40)(H,41,42).
What are the key properties of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid?
4-[[[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 599.13 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[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 118394942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).