N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C22H33N3O2 — CID 119872337

IUPACN-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(CO)CC2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C22H33N3O2/c26-15-16-8-10-25(11-9-16)14-17-4-3-6-19(12-17)23-22(27)21-13-18-5-1-2-7-20(18)24-21/h3-4,6,12,16,18,20-21,24,26H,1-2,5,7-11,13-15H2,(H,23,27)
InChIKeyPEXSEGAZQPDKSZ-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.75
Rot. Bonds5

About N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119872337) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119872337
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(CO)CC2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C22H33N3O2/c26-15-16-8-10-25(11-9-16)14-17-4-3-6-19(12-17)23-22(27)21-13-18-5-1-2-7-20(18)24-21/h3-4,6,12,16,18,20-21,24,26H,1-2,5,7-11,13-15H2,(H,23,27)
InChIKeyPEXSEGAZQPDKSZ-UHFFFAOYSA-N
XLogP2.75
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119899026
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488
(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 97235183
N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119284193
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119863667
4-(aminomethyl)-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872345
N-[3-(phenylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119283949
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119862123

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119872337) is N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(Nc1cccc(CN2CCC(CO)CC2)c1)C1CC2CCCCC2N1.
What is the InChIKey of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is PEXSEGAZQPDKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c26-15-16-8-10-25(11-9-16)14-17-4-3-6-19(12-17)23-22(27)21-13-18-5-1-2-7-20(18)24-21/h3-4,6,12,16,18,20-21,24,26H,1-2,5,7-11,13-15H2,(H,23,27).
What are the key properties of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119872337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).