(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

C13H14N2O4 — CID 110834885

IUPAC(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2[nH]c(C(=O)N[C@@H](C)C(=O)O)cc2c1
InChIInChI=1S/C13H14N2O4/c1-7(13(17)18)14-12(16)11-6-8-5-9(19-2)3-4-10(8)15-11/h3-7,15H,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyIOQHDVNCBLXTFJ-ZETCQYMHSA-N
MW262.27 g/mol
LogP1.38
Rot. Bonds4

About (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 110834885) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID110834885
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2[nH]c(C(=O)N[C@@H](C)C(=O)O)cc2c1
InChIInChI=1S/C13H14N2O4/c1-7(13(17)18)14-12(16)11-6-8-5-9(19-2)3-4-10(8)15-11/h3-7,15H,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyIOQHDVNCBLXTFJ-ZETCQYMHSA-N
XLogP1.38
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-N-propan-2-yl-1H-indole-2-carboxamide
CID 110847836
5-methoxy-N-[(2S)-1-methoxypropan-2-yl]-1H-indole-2-carboxamide
CID 6926471
N-[(R)-cyano-(2-methoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxamide
CID 99790517
N-(1-phenylethyl)-5-propan-2-yloxy-1H-indole-2-carboxamide
CID 123445942
5-chloro-N-[1-(2,4-dimethoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 55579430
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-fluoro-1H-indole-2-carboxamide
CID 39983681
N-(1-aminopropan-2-yl)-6-methoxy-1H-indole-2-carboxamide
CID 110833539
5-methoxy-N-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 11067605
(3,5-dimethoxyphenyl)-(5-methoxy-1H-indol-2-yl)methanone
CID 10403180
N,5-dimethoxy-N-methyl-1H-indole-2-carboxamide
CID 23003326
N-[1-(2,4-dimethoxyphenyl)ethyl]-6-methoxy-1H-indole-2-carboxamide
CID 71897962
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]propanoic acid
CID 96696434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 110834885) is (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is COc1ccc2[nH]c(C(=O)N[C@@H](C)C(=O)O)cc2c1.
What is the InChIKey of (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is IOQHDVNCBLXTFJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(13(17)18)14-12(16)11-6-8-5-9(19-2)3-4-10(8)15-11/h3-7,15H,1-2H3,(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?
(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110834885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).