N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C22H34Cl2N4O2 — CID 119899026

IUPACN-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCN1CCN(C(=O)Cc2cccc(NC(=O)C3CC4CCCCC4N3)c2)CC1.Cl.Cl
InChIInChI=1S/C22H32N4O2.2ClH/c1-25-9-11-26(12-10-25)21(27)14-16-5-4-7-18(13-16)23-22(28)20-15-17-6-2-3-8-19(17)24-20;;/h4-5,7,13,17,19-20,24H,2-3,6,8-12,14-15H2,1H3,(H,23,28);2*1H
InChIKeyVEZBCJMMVXNYLJ-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.71
Rot. Bonds4

About N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119899026) has the molecular formula C22H34Cl2N4O2 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119899026
Molecular FormulaC22H34Cl2N4O2
Molecular Weight457.45 g/mol
Exact Mass456.21
IUPAC NameN-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCN1CCN(C(=O)Cc2cccc(NC(=O)C3CC4CCCCC4N3)c2)CC1.Cl.Cl
InChIInChI=1S/C22H32N4O2.2ClH/c1-25-9-11-26(12-10-25)21(27)14-16-5-4-7-18(13-16)23-22(28)20-15-17-6-2-3-8-19(17)24-20;;/h4-5,7,13,17,19-20,24H,2-3,6,8-12,14-15H2,1H3,(H,23,28);2*1H
InChIKeyVEZBCJMMVXNYLJ-UHFFFAOYSA-N
XLogP2.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119306890
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488
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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119872337
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]morpholine-3-carboxamide;dihydrochloride
CID 119899006
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
3-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119899019
3-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]cyclopentane-1-carboxamide
CID 119899017
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
(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-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119863667
N-(3-propoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284767

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of 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) is N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is CN1CCN(C(=O)Cc2cccc(NC(=O)C3CC4CCCCC4N3)c2)CC1.Cl.Cl.
What is the InChIKey of N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is VEZBCJMMVXNYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.2ClH/c1-25-9-11-26(12-10-25)21(27)14-16-5-4-7-18(13-16)23-22(28)20-15-17-6-2-3-8-19(17)24-20;;/h4-5,7,13,17,19-20,24H,2-3,6,8-12,14-15H2,1H3,(H,23,28);2*1H.
What are the key properties of N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 457.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119899026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).