2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid

C16H18N2O5 — CID 154567698

IUPAC2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(C(=O)N3C[C@@H](CC(=O)O)[C@H](O)C3)cc2c1
InChIInChI=1S/C16H18N2O5/c1-23-11-2-3-12-9(4-11)5-13(17-12)16(22)18-7-10(6-15(20)21)14(19)8-18/h2-5,10,14,17,19H,6-8H2,1H3,(H,20,21)/t10-,14-/m1/s1
InChIKeySBLFXUIUBGLOHU-QMTHXVAHSA-N
MW318.33 g/mol
LogP1.08
Rot. Bonds4

About 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid (PubChem CID 154567698) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid
PubChem CID154567698
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(C(=O)N3C[C@@H](CC(=O)O)[C@H](O)C3)cc2c1
InChIInChI=1S/C16H18N2O5/c1-23-11-2-3-12-9(4-11)5-13(17-12)16(22)18-7-10(6-15(20)21)14(19)8-18/h2-5,10,14,17,19H,6-8H2,1H3,(H,20,21)/t10-,14-/m1/s1
InChIKeySBLFXUIUBGLOHU-QMTHXVAHSA-N
XLogP1.08
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid with MolForge

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Related Compounds

N-[(3S,4R)-1-(5-methoxy-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 72936224
(3,5-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013228
1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 171911779
(2,6-dimethylmorpholin-4-yl)-(6-methoxy-1H-indol-2-yl)methanone
CID 4870192
(3,4-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013211
(5-methoxy-1H-indol-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 67867873
(5-methoxyindol-1-yl)-(5-methoxy-1H-indol-2-yl)methanone
CID 139083916
[3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 156611412
cyclobutyl-(5-methoxy-1H-indol-2-yl)methanone
CID 10955347
2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
CID 155515591
(6-methoxy-1H-indol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4909282
(5-methoxy-1H-indol-2-yl)-(2-pyridin-3-ylmorpholin-4-yl)methanone
CID 91797517

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid (CID 154567698) is 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid is COc1ccc2[nH]c(C(=O)N3C[C@@H](CC(=O)O)[C@H](O)C3)cc2c1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is SBLFXUIUBGLOHU-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-23-11-2-3-12-9(4-11)5-13(17-12)16(22)18-7-10(6-15(20)21)14(19)8-18/h2-5,10,14,17,19H,6-8H2,1H3,(H,20,21)/t10-,14-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 318.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 154567698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).