6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide

C31H30ClN3O4 — CID 24959472

About 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide

6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide (PubChem CID 24959472) has the molecular formula C31H30ClN3O4 and a molecular weight of 544.05 g/mol. Its IUPAC name is 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide
• PubChem CID: 24959472
• Molecular Formula: C31H30ClN3O4
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.19
• IUPAC Name: 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide
• SMILES: CNC(=O)c1ccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OC(C)(C)C=C3)cc1Cl
• InChI: InChI=1S/C31H30ClN3O4/c1-31(2)11-10-19-12-20(18-8-9-24(26(32)15-18)29(37)33-3)14-25(28(19)39-31)30(38)35-22(17-36)13-21-16-34-27-7-5-4-6-23(21)27/h4-12,14-16,22,34,36H,13,17H2,1-3H3,(H,33,37)(H,35,38)/t22-/m1/s1
• InChIKey: OFIAUOKQOCLRRX-JOCHJYFZSA-N
• XLogP: 5.37
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide?

The IUPAC name of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide (CID 24959472) is 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide.

What is the SMILES notation for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide?

The canonical SMILES for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide is CNC(=O)c1ccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OC(C)(C)C=C3)cc1Cl.

What is the InChIKey of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide?

The InChIKey is OFIAUOKQOCLRRX-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c1-31(2)11-10-19-12-20(18-8-9-24(26(32)15-18)29(37)33-3)14-25(28(19)39-31)30(38)35-22(17-36)13-21-16-34-27-7-5-4-6-23(21)27/h4-12,14-16,22,34,36H,13,17H2,1-3H3,(H,33,37)(H,35,38)/t22-/m1/s1.

What are the key properties of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide?

6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethylchromene-8-carboxamide is sourced from PubChem (CID 24959472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).