(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C17H20N2O4 — CID 124687229

IUPAC(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2[nH]cc(CC(=O)N3CC[C@](C)(C(=O)O)C3)c2c1
InChIInChI=1S/C17H20N2O4/c1-17(16(21)22)5-6-19(10-17)15(20)7-11-9-18-14-4-3-12(23-2)8-13(11)14/h3-4,8-9,18H,5-7,10H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyVGWPJZGHYUYDJJ-KRWDZBQOSA-N
MW316.36 g/mol
LogP2.04
Rot. Bonds4

About (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124687229) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124687229
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2[nH]cc(CC(=O)N3CC[C@](C)(C(=O)O)C3)c2c1
InChIInChI=1S/C17H20N2O4/c1-17(16(21)22)5-6-19(10-17)15(20)7-11-9-18-14-4-3-12(23-2)8-13(11)14/h3-4,8-9,18H,5-7,10H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyVGWPJZGHYUYDJJ-KRWDZBQOSA-N
XLogP2.04
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 136537122
(3aS,7aS)-2-[2-(5-methoxy-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627360
2-(5-methoxy-1H-indol-3-yl)-1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 129485500
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256041
1-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 119176125
3-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529395
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
1-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethanone
CID 71927732
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124687229) is (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc2[nH]cc(CC(=O)N3CC[C@](C)(C(=O)O)C3)c2c1.
What is the InChIKey of (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VGWPJZGHYUYDJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(16(21)22)5-6-19(10-17)15(20)7-11-9-18-14-4-3-12(23-2)8-13(11)14/h3-4,8-9,18H,5-7,10H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124687229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).