N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

C21H25N3O2 — CID 95225196

IUPACN-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
SMILESCC[C@H](CO)N(Cc1cccnc1)C(=O)c1[nH]c2ccc(C)cc2c1C
InChIInChI=1S/C21H25N3O2/c1-4-17(13-25)24(12-16-6-5-9-22-11-16)21(26)20-15(3)18-10-14(2)7-8-19(18)23-20/h5-11,17,23,25H,4,12-13H2,1-3H3/t17-/m1/s1
InChIKeyDXZVOZIGJMXGSD-QGZVFWFLSA-N
MW351.45 g/mol
LogP3.59
Rot. Bonds6

About N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide (PubChem CID 95225196) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
PubChem CID95225196
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
SMILESCC[C@H](CO)N(Cc1cccnc1)C(=O)c1[nH]c2ccc(C)cc2c1C
InChIInChI=1S/C21H25N3O2/c1-4-17(13-25)24(12-16-6-5-9-22-11-16)21(26)20-15(3)18-10-14(2)7-8-19(18)23-20/h5-11,17,23,25H,4,12-13H2,1-3H3/t17-/m1/s1
InChIKeyDXZVOZIGJMXGSD-QGZVFWFLSA-N
XLogP3.59
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 46997556
4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 164637456
3,5-dimethyl-N-pyridin-3-yl-1H-indole-2-carboxamide
CID 84579294
3,6-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 113204984
6-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 166476038
N-(1-hydroxybutan-2-yl)-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 46986681
N-butan-2-yl-5-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 50980220
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157816
8-methyl-4-oxo-N-(pyridin-3-ylmethyl)-5H-thieno[3,2-c]quinoline-2-carboxamide
CID 20879934
N,3,5,7-tetramethyl-N-[(1S)-1-pyridin-3-ylpropyl]-1H-indole-2-carboxamide
CID 97113366
2-[pentan-3-yl(pyridin-3-ylmethyl)amino]ethanol
CID 62013906
3-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 63067935

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide (CID 95225196) is N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide is CC[C@H](CO)N(Cc1cccnc1)C(=O)c1[nH]c2ccc(C)cc2c1C.
What is the InChIKey of N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide?
The InChIKey is DXZVOZIGJMXGSD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-17(13-25)24(12-16-6-5-9-22-11-16)21(26)20-15(3)18-10-14(2)7-8-19(18)23-20/h5-11,17,23,25H,4,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide?
N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxybutan-2-yl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 95225196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).