4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid

C28H28ClNO5 — CID 174210776

About 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid

4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid (PubChem CID 174210776) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid
• PubChem CID: 174210776
• Molecular Formula: C28H28ClNO5
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.17
• IUPAC Name: 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid
• SMILES: COc1cc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)C3CC(Cl)=CC=C32)ccc1C(=O)O
• InChI: InChI=1S/C28H28ClNO5/c1-27(2)12-11-16-13-17(5-10-23(16)35-27)28(3)21-14-18(29)6-9-22(21)30(26(28)33)19-7-8-20(25(31)32)24(15-19)34-4/h5-10,13,15,21H,11-12,14H2,1-4H3,(H,31,32)/t21?,28-/m0/s1
• InChIKey: LNJCKONVXYGJQI-QVWGJOIVSA-N
• XLogP: 5.83
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid?

The IUPAC name of 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid (CID 174210776) is 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid is COc1cc(N2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)C3CC(Cl)=CC=C32)ccc1C(=O)O.

What is the InChIKey of 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid?

The InChIKey is LNJCKONVXYGJQI-QVWGJOIVSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-27(2)12-11-16-13-17(5-10-23(16)35-27)28(3)21-14-18(29)6-9-22(21)30(26(28)33)19-7-8-20(25(31)32)24(15-19)34-4/h5-10,13,15,21H,11-12,14H2,1-4H3,(H,31,32)/t21?,28-/m0/s1.

What are the key properties of 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid?

4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid has a molecular weight of 493.99 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-3a,4-dihydroindol-1-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 174210776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).