2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid

C19H19NO3 — CID 175312134

IUPAC2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
SMILESCc1cccc2c1N(Cc1ccccc1)C(=O)C2(C)CC(=O)O
InChIInChI=1S/C19H19NO3/c1-13-7-6-10-15-17(13)20(12-14-8-4-3-5-9-14)18(23)19(15,2)11-16(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyXNBRQNMWWGCAPP-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.27
Rot. Bonds4

About 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid

2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid (PubChem CID 175312134) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
PubChem CID175312134
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
SMILESCc1cccc2c1N(Cc1ccccc1)C(=O)C2(C)CC(=O)O
InChIInChI=1S/C19H19NO3/c1-13-7-6-10-15-17(13)20(12-14-8-4-3-5-9-14)18(23)19(15,2)11-16(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyXNBRQNMWWGCAPP-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 41254809
2-(1-benzyl-4-methoxy-3-methyl-2-oxoindol-3-yl)acetic acid
CID 175312070
1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-methylindol-2-one
CID 164523817
(3R)-1'-benzyl-7'-methyl-2-phenylspiro[1,2-oxazolidine-3,3'-indole]-2',5-dione
CID 134851126
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
(2R)-1'-benzyl-7'-methylspiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione
CID 102222382
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
1-benzyl-5-methoxy-3,3,7-trimethylindol-2-one
CID 10402253
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
1-benzyl-7-methyl-3H-indol-2-one
CID 100995763
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid (CID 175312134) is 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid is Cc1cccc2c1N(Cc1ccccc1)C(=O)C2(C)CC(=O)O.
What is the InChIKey of 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid?
The InChIKey is XNBRQNMWWGCAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-7-6-10-15-17(13)20(12-14-8-4-3-5-9-14)18(23)19(15,2)11-16(21)22/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid?
2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid has a molecular weight of 309.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid is sourced from PubChem (CID 175312134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).