4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C36H29N3O5S — CID 176771638

About 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176771638) has the molecular formula C36H29N3O5S and a molecular weight of 615.71 g/mol. Its IUPAC name is 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 176771638
• Molecular Formula: C36H29N3O5S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.18
• IUPAC Name: 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: CS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc4cccnc4c3)c2)c1
• InChI: InChI=1S/C36H29N3O5S/c1-45(43,44)30-6-2-4-26(20-30)28-19-27-13-17-39(22-23-7-8-24-5-3-16-37-32(24)18-23)33(27)31(21-28)34(40)38-36(14-15-36)29-11-9-25(10-12-29)35(41)42/h2-13,16-21H,14-15,22H2,1H3,(H,38,40)(H,41,42)
• InChIKey: LFCQLSMIMPGVTD-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176771638) is 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid is CS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc4cccnc4c3)c2)c1.

What is the InChIKey of 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The InChIKey is LFCQLSMIMPGVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O5S/c1-45(43,44)30-6-2-4-26(20-30)28-19-27-13-17-39(22-23-7-8-24-5-3-16-37-32(24)18-23)33(27)31(21-28)34(40)38-36(14-15-36)29-11-9-25(10-12-29)35(41)42/h2-13,16-21H,14-15,22H2,1H3,(H,38,40)(H,41,42).

What are the key properties of 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 615.71 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-(3-methylsulfonylphenyl)-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176771638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).