N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide

C25H22N4O — CID 67567394

IUPACN-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide
SMILESNC(c1cccc(NC(=O)N2CCc3ccccc32)c1)c1nccc2ccccc12
InChIInChI=1S/C25H22N4O/c26-23(24-21-10-3-1-6-17(21)12-14-27-24)19-8-5-9-20(16-19)28-25(30)29-15-13-18-7-2-4-11-22(18)29/h1-12,14,16,23H,13,15,26H2,(H,28,30)
InChIKeyROMWNSBHEFQBBM-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.88
Rot. Bonds3

About N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide

N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 67567394) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID67567394
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC NameN-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide
SMILESNC(c1cccc(NC(=O)N2CCc3ccccc32)c1)c1nccc2ccccc12
InChIInChI=1S/C25H22N4O/c26-23(24-21-10-3-1-6-17(21)12-14-27-24)19-8-5-9-20(16-19)28-25(30)29-15-13-18-7-2-4-11-22(18)29/h1-12,14,16,23H,13,15,26H2,(H,28,30)
InChIKeyROMWNSBHEFQBBM-UHFFFAOYSA-N
XLogP4.88
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide (CID 67567394) is N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide is NC(c1cccc(NC(=O)N2CCc3ccccc32)c1)c1nccc2ccccc12.
What is the InChIKey of N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is ROMWNSBHEFQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c26-23(24-21-10-3-1-6-17(21)12-14-27-24)19-8-5-9-20(16-19)28-25(30)29-15-13-18-7-2-4-11-22(18)29/h1-12,14,16,23H,13,15,26H2,(H,28,30).
What are the key properties of N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide?
N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 67567394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).