3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid

C35H32N4O4 — CID 118394909

IUPAC3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c12
InChIInChI=1S/C35H32N4O4/c1-21-31(22(2)39(3)38-21)29-16-8-15-27-28(17-9-19-43-30-18-7-11-23-10-4-5-14-26(23)30)33(37-32(27)29)34(40)36-25-13-6-12-24(20-25)35(41)42/h4-8,10-16,18,20,37H,9,17,19H2,1-3H3,(H,36,40)(H,41,42)
InChIKeyJVZAPIGZPDYJDH-UHFFFAOYSA-N
MW572.67 g/mol
LogP7.30
Rot. Bonds9

About 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid

3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid (PubChem CID 118394909) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid
PubChem CID118394909
Molecular FormulaC35H32N4O4
Molecular Weight572.67 g/mol
Exact Mass572.24
IUPAC Name3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c12
InChIInChI=1S/C35H32N4O4/c1-21-31(22(2)39(3)38-21)29-16-8-15-27-28(17-9-19-43-30-18-7-11-23-10-4-5-14-26(23)30)33(37-32(27)29)34(40)36-25-13-6-12-24(20-25)35(41)42/h4-8,10-16,18,20,37H,9,17,19H2,1-3H3,(H,36,40)(H,41,42)
InChIKeyJVZAPIGZPDYJDH-UHFFFAOYSA-N
XLogP7.30
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 57.30
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'}

Analyze 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid (CID 118394909) is 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid is Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c12.
What is the InChIKey of 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid?
The InChIKey is JVZAPIGZPDYJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-21-31(22(2)39(3)38-21)29-16-8-15-27-28(17-9-19-43-30-18-7-11-23-10-4-5-14-26(23)30)33(37-32(27)29)34(40)36-25-13-6-12-24(20-25)35(41)42/h4-8,10-16,18,20,37H,9,17,19H2,1-3H3,(H,36,40)(H,41,42).
What are the key properties of 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid?
3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid has a molecular weight of 572.67 g/mol, XLogP of 7.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118394909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).