5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid

C29H28ClNO4 — CID 130231068

IUPAC5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(CN2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)cc1C(=O)O
InChIInChI=1S/C29H28ClNO4/c1-17-5-6-18(13-22(17)26(32)33)16-31-24-9-8-21(30)15-23(24)29(4,27(31)34)20-7-10-25-19(14-20)11-12-28(2,3)35-25/h5-10,13-15H,11-12,16H2,1-4H3,(H,32,33)/t29-/m0/s1
InChIKeyVDJMCSUHKWSFSR-LJAQVGFWSA-N
MW490.00 g/mol
LogP6.30
Rot. Bonds4

About 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid

5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid (PubChem CID 130231068) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid
PubChem CID130231068
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Name5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid
SMILESCc1ccc(CN2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)cc1C(=O)O
InChIInChI=1S/C29H28ClNO4/c1-17-5-6-18(13-22(17)26(32)33)16-31-24-9-8-21(30)15-23(24)29(4,27(31)34)20-7-10-25-19(14-20)11-12-28(2,3)35-25/h5-10,13-15H,11-12,16H2,1-4H3,(H,32,33)/t29-/m0/s1
InChIKeyVDJMCSUHKWSFSR-LJAQVGFWSA-N
XLogP6.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid (CID 130231068) is 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid is Cc1ccc(CN2C(=O)[C@@](C)(c3ccc4c(c3)CCC(C)(C)O4)c3cc(Cl)ccc32)cc1C(=O)O.
What is the InChIKey of 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid?
The InChIKey is VDJMCSUHKWSFSR-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28ClNO4/c1-17-5-6-18(13-22(17)26(32)33)16-31-24-9-8-21(30)15-23(24)29(4,27(31)34)20-7-10-25-19(14-20)11-12-28(2,3)35-25/h5-10,13-15H,11-12,16H2,1-4H3,(H,32,33)/t29-/m0/s1.
What are the key properties of 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid?
5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid has a molecular weight of 490.00 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-5-chloro-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 130231068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).