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

C20H26ClN3O3 — CID 119284984

IUPACN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C20H25N3O3.ClH/c24-18-9-10-19(25)23(18)12-13-5-7-15(8-6-13)21-20(26)17-11-14-3-1-2-4-16(14)22-17;/h5-8,14,16-17,22H,1-4,9-12H2,(H,21,26);1H
InChIKeyKYEZFYPDPMGTSH-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.62
Rot. Bonds4

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

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119284984) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119284984
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C20H25N3O3.ClH/c24-18-9-10-19(25)23(18)12-13-5-7-15(8-6-13)21-20(26)17-11-14-3-1-2-4-16(14)22-17;/h5-8,14,16-17,22H,1-4,9-12H2,(H,21,26);1H
InChIKeyKYEZFYPDPMGTSH-UHFFFAOYSA-N
XLogP2.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-(cyanomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43709053
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-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119328499
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
methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
CID 119283536
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-[4-(2-morpholin-4-ylethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119860942
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289656

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of 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) is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)C1CC2CCCCC2N1.
What is the InChIKey of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is KYEZFYPDPMGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c24-18-9-10-19(25)23(18)12-13-5-7-15(8-6-13)21-20(26)17-11-14-3-1-2-4-16(14)22-17;/h5-8,14,16-17,22H,1-4,9-12H2,(H,21,26);1H.
What are the key properties of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119284984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).