2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid

C23H25NO4 — CID 10643437

IUPAC2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)[C@](CC=C(C)C)(CC(=O)O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H25NO4/c1-16(2)11-12-23(14-21(25)26)19-13-18(28-3)9-10-20(19)24(22(23)27)15-17-7-5-4-6-8-17/h4-11,13H,12,14-15H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyYFHPOHKSEOUPFQ-QHCPKHFHSA-N
MW379.46 g/mol
LogP4.31
Rot. Bonds7

About 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid

2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid (PubChem CID 10643437) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
PubChem CID10643437
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)[C@](CC=C(C)C)(CC(=O)O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H25NO4/c1-16(2)11-12-23(14-21(25)26)19-13-18(28-3)9-10-20(19)24(22(23)27)15-17-7-5-4-6-8-17/h4-11,13H,12,14-15H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyYFHPOHKSEOUPFQ-QHCPKHFHSA-N
XLogP4.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
CID 134952514
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
2-[(3S)-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 162397249
1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
CID 46845600
(2R)-1'-benzyl-3-(3-chlorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181720
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
(2R)-N-benzyl-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185406
1'-benzyl-5'-methoxyspiro[cyclopropane-1,3'-indole]-2'-one;1H-indazole
CID 166128782

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid (CID 10643437) is 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid is COc1ccc2c(c1)[C@](CC=C(C)C)(CC(=O)O)C(=O)N2Cc1ccccc1.
What is the InChIKey of 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
The InChIKey is YFHPOHKSEOUPFQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16(2)11-12-23(14-21(25)26)19-13-18(28-3)9-10-20(19)24(22(23)27)15-17-7-5-4-6-8-17/h4-11,13H,12,14-15H2,1-3H3,(H,25,26)/t23-/m0/s1.
What are the key properties of 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid?
2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid is sourced from PubChem (CID 10643437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).