N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide

C24H31N3O6S — CID 134815519

IUPACN-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)c2ccc3[nH]ccc3c2)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-16(2)14-27(34(30,31)20-6-8-22(32-3)23(12-20)33-4)15-19(28)13-26-24(29)18-5-7-21-17(11-18)9-10-25-21/h5-12,16,19,25,28H,13-15H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyJVYOINRSLLBNFR-IBGZPJMESA-N
MW489.59 g/mol
LogP2.62
Rot. Bonds11

About N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide

N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide (PubChem CID 134815519) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide
PubChem CID134815519
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)c2ccc3[nH]ccc3c2)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-16(2)14-27(34(30,31)20-6-8-22(32-3)23(12-20)33-4)15-19(28)13-26-24(29)18-5-7-21-17(11-18)9-10-25-21/h5-12,16,19,25,28H,13-15H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyJVYOINRSLLBNFR-IBGZPJMESA-N
XLogP2.62
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate
CID 118711966
[(2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl] N-(1H-indol-5-yl)carbamate
CID 118711968
4-(diethylsulfamoyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613417
N-(2-cyclopropyl-2-hydroxyethyl)-1H-indole-5-carboxamide
CID 55257824
2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220172
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3575429
methyl 3-(1H-indole-5-carbonylamino)propanoate
CID 63718794
N-[3-(4-chloro-N-methylanilino)-2-hydroxypropyl]-3,4-dimethoxybenzamide
CID 23317216
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
N-[3-(2-methylpropoxy)propyl]-1H-indole-5-carboxamide
CID 63718064
2-[(1H-indole-5-carbonylamino)methyl]pentanoic acid
CID 65223413

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide?
The IUPAC name of N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide (CID 134815519) is N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)c2ccc3[nH]ccc3c2)cc1OC.
What is the InChIKey of N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide?
The InChIKey is JVYOINRSLLBNFR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16(2)14-27(34(30,31)20-6-8-22(32-3)23(12-20)33-4)15-19(28)13-26-24(29)18-5-7-21-17(11-18)9-10-25-21/h5-12,16,19,25,28H,13-15H2,1-4H3,(H,26,29)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide?
N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 134815519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).