4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide

C16H20ClN3O2 — CID 121494335

IUPAC4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide
SMILESCN1C[C@H](NC(=O)c2cc3c(Cl)cccc3n2C)C[C@H]1CO
InChIInChI=1S/C16H20ClN3O2/c1-19-8-10(6-11(19)9-21)18-16(22)15-7-12-13(17)4-3-5-14(12)20(15)2/h3-5,7,10-11,21H,6,8-9H2,1-2H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyGKIUKMOBJGIGDM-MNOVXSKESA-N
MW321.81 g/mol
LogP1.63
Rot. Bonds3

About 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide

4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide (PubChem CID 121494335) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide
PubChem CID121494335
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide
SMILESCN1C[C@H](NC(=O)c2cc3c(Cl)cccc3n2C)C[C@H]1CO
InChIInChI=1S/C16H20ClN3O2/c1-19-8-10(6-11(19)9-21)18-16(22)15-7-12-13(17)4-3-5-14(12)20(15)2/h3-5,7,10-11,21H,6,8-9H2,1-2H3,(H,18,22)/t10-,11+/m1/s1
InChIKeyGKIUKMOBJGIGDM-MNOVXSKESA-N
XLogP1.63
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-1,4-dimethylindole-2-carboxamide
CID 110847973
methyl 4-chloro-1-methylindole-2-carboxylate
CID 4777691
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide
CID 50968700
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-methylindole-2-carboxamide
CID 125338467
(4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56738217
4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 130408441
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 50952647
N-[1-(acetylsulfamoyl)azetidin-3-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408286
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,8-naphthyridine-2-carboxamide
CID 50969169
2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
CID 119067669
propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate
CID 72883273

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide (CID 121494335) is 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide is CN1C[C@H](NC(=O)c2cc3c(Cl)cccc3n2C)C[C@H]1CO.
What is the InChIKey of 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide?
The InChIKey is GKIUKMOBJGIGDM-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-19-8-10(6-11(19)9-21)18-16(22)15-7-12-13(17)4-3-5-14(12)20(15)2/h3-5,7,10-11,21H,6,8-9H2,1-2H3,(H,18,22)/t10-,11+/m1/s1.
What are the key properties of 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide?
4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 121494335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).