N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide

C16H22N2O4S — CID 91637802

IUPACN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N[C@H](CO)CCSC)cc12
InChIInChI=1S/C16H22N2O4S/c1-21-13-4-5-14(22-2)15-11(13)8-12(18-15)16(20)17-10(9-19)6-7-23-3/h4-5,8,10,18-19H,6-7,9H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyDUEWFXNFAGLNPL-JTQLQIEISA-N
MW338.43 g/mol
LogP2.03
Rot. Bonds8

About N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide (PubChem CID 91637802) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide
PubChem CID91637802
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N[C@H](CO)CCSC)cc12
InChIInChI=1S/C16H22N2O4S/c1-21-13-4-5-14(22-2)15-11(13)8-12(18-15)16(20)17-10(9-19)6-7-23-3/h4-5,8,10,18-19H,6-7,9H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyDUEWFXNFAGLNPL-JTQLQIEISA-N
XLogP2.03
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide
CID 124843377
(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 51342241
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methoxy-6-methylbenzamide
CID 131917983
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205470
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
CID 110204689
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(4-methoxyindol-1-yl)acetamide
CID 121239064
ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 51703539
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 91822959
4,7-dimethoxy-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide
CID 121239710
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(4-methoxyindol-1-yl)propanamide
CID 124846597
4,7-dimethoxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-indole-2-carboxamide
CID 71829373
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide (CID 91637802) is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide is COc1ccc(OC)c2[nH]c(C(=O)N[C@H](CO)CCSC)cc12.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide?
The InChIKey is DUEWFXNFAGLNPL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-21-13-4-5-14(22-2)15-11(13)8-12(18-15)16(20)17-10(9-19)6-7-23-3/h4-5,8,10,18-19H,6-7,9H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide?
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 91637802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).