(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate

C18H23N2O6- — CID 7070047

IUPAC(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate
SMILESCOc1cc2cc(C(=O)N[C@H](C(=O)[O-])C(C)C)n(C)c2c(OC)c1OC
InChIInChI=1S/C18H24N2O6/c1-9(2)13(18(22)23)19-17(21)11-7-10-8-12(24-4)15(25-5)16(26-6)14(10)20(11)3/h7-9,13H,1-6H3,(H,19,21)(H,22,23)/p-1/t13-/m0/s1
InChIKeyHZIPAPYKBCIHBB-ZDUSSCGKSA-M
MW363.39 g/mol
LogP0.71
Rot. Bonds7

About (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate

(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate (PubChem CID 7070047) has the molecular formula C18H23N2O6- and a molecular weight of 363.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate
PubChem CID7070047
Molecular FormulaC18H23N2O6-
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate
SMILESCOc1cc2cc(C(=O)N[C@H](C(=O)[O-])C(C)C)n(C)c2c(OC)c1OC
InChIInChI=1S/C18H24N2O6/c1-9(2)13(18(22)23)19-17(21)11-7-10-8-12(24-4)15(25-5)16(26-6)14(10)20(11)3/h7-9,13H,1-6H3,(H,19,21)(H,22,23)/p-1/t13-/m0/s1
InChIKeyHZIPAPYKBCIHBB-ZDUSSCGKSA-M
XLogP0.71
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate with MolForge

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Related Compounds

(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
CID 7070103
(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate
CID 7070170
5,6,7-trimethoxy-1-methylindole-2-carbonyl chloride
CID 10802949
5,6,7-trimethoxy-1-methyl-N-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 45369804
5,6,7-trimethoxy-1-methyl-N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 96565032
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide
CID 42535642
(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid
CID 7070161
4,7-dimethoxy-1-methylindole-2-carboxylate
CID 6953965
methyl 4,7-dimethoxy-1-methylindole-2-carboxylate
CID 4777665
4,7-dimethoxy-1-methyl-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]indole-2-carboxamide
CID 29130881
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 4868605

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate?
The IUPAC name of (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate (CID 7070047) is (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate.
What is the SMILES notation for (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate?
The canonical SMILES for (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate is COc1cc2cc(C(=O)N[C@H](C(=O)[O-])C(C)C)n(C)c2c(OC)c1OC.
What is the InChIKey of (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate?
The InChIKey is HZIPAPYKBCIHBB-ZDUSSCGKSA-M. The full InChI is InChI=1S/C18H24N2O6/c1-9(2)13(18(22)23)19-17(21)11-7-10-8-12(24-4)15(25-5)16(26-6)14(10)20(11)3/h7-9,13H,1-6H3,(H,19,21)(H,22,23)/p-1/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate?
(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate has a molecular weight of 363.39 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 7070047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).