N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C21H30ClN3O2 — CID 119328499

IUPACN-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCC(=O)N(Cc1ccc(NC(=O)C2CC3CCCCC3N2)cc1)C1CC1.Cl
InChIInChI=1S/C21H29N3O2.ClH/c1-14(25)24(18-10-11-18)13-15-6-8-17(9-7-15)22-21(26)20-12-16-4-2-3-5-19(16)23-20;/h6-9,16,18-20,23H,2-5,10-13H2,1H3,(H,22,26);1H
InChIKeyDGNAKHUTHBSZKB-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119328499) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119328499
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC NameN-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCC(=O)N(Cc1ccc(NC(=O)C2CC3CCCCC3N2)cc1)C1CC1.Cl
InChIInChI=1S/C21H29N3O2.ClH/c1-14(25)24(18-10-11-18)13-15-6-8-17(9-7-15)22-21(26)20-12-16-4-2-3-5-19(16)23-20;/h6-9,16,18-20,23H,2-5,10-13H2,1H3,(H,22,26);1H
InChIKeyDGNAKHUTHBSZKB-UHFFFAOYSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119286914
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119286915
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119885308
N-[4-(cyanomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43709053
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119862123
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284984
methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
CID 119283536
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
CID 119262165
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-(3,5-dimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263211
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119276081
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674

Frequently Asked Questions

What is the IUPAC name of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119328499) is N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CC(=O)N(Cc1ccc(NC(=O)C2CC3CCCCC3N2)cc1)C1CC1.Cl.
What is the InChIKey of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is DGNAKHUTHBSZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.ClH/c1-14(25)24(18-10-11-18)13-15-6-8-17(9-7-15)22-21(26)20-12-16-4-2-3-5-19(16)23-20;/h6-9,16,18-20,23H,2-5,10-13H2,1H3,(H,22,26);1H.
What are the key properties of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119328499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).