3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid

C30H29NO4 — CID 130231428

IUPAC3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
SMILESCC1(C)CCc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(C5CC5)cc43)ccc2O1
InChIInChI=1S/C30H29NO4/c1-29(2)14-13-20-15-22(10-12-26(20)35-29)30(3)24-17-19(18-7-8-18)9-11-25(24)31(28(30)34)23-6-4-5-21(16-23)27(32)33/h4-6,9-12,15-18H,7-8,13-14H2,1-3H3,(H,32,33)
InChIKeyAIGVXFJZCIOQIQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.35
Rot. Bonds4

About 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid

3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid (PubChem CID 130231428) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
PubChem CID130231428
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid
SMILESCC1(C)CCc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(C5CC5)cc43)ccc2O1
InChIInChI=1S/C30H29NO4/c1-29(2)14-13-20-15-22(10-12-26(20)35-29)30(3)24-17-19(18-7-8-18)9-11-25(24)31(28(30)34)23-6-4-5-21(16-23)27(32)33/h4-6,9-12,15-18H,7-8,13-14H2,1-3H3,(H,32,33)
InChIKeyAIGVXFJZCIOQIQ-UHFFFAOYSA-N
XLogP6.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
The IUPAC name of 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid (CID 130231428) is 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid is CC1(C)CCc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(C5CC5)cc43)ccc2O1.
What is the InChIKey of 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
The InChIKey is AIGVXFJZCIOQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-29(2)14-13-20-15-22(10-12-26(20)35-29)30(3)24-17-19(18-7-8-18)9-11-25(24)31(28(30)34)23-6-4-5-21(16-23)27(32)33/h4-6,9-12,15-18H,7-8,13-14H2,1-3H3,(H,32,33).
What are the key properties of 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid?
3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxoindol-1-yl]benzoic acid is sourced from PubChem (CID 130231428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).