N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C30H32N4O2 — CID 4966856

IUPACN-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C30H32N4O2/c1-19(2)20-11-13-24(14-12-20)33-30(36)28(16-23-18-31-26-10-6-5-9-25(23)26)34-29(35)27-15-21-7-3-4-8-22(21)17-32-27/h3-14,18-19,27-28,31-32H,15-17H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyKAINOMYKTSSAJL-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.67
Rot. Bonds7

About N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 4966856) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID4966856
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC NameN-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C30H32N4O2/c1-19(2)20-11-13-24(14-12-20)33-30(36)28(16-23-18-31-26-10-6-5-9-25(23)26)34-29(35)27-15-21-7-3-4-8-22(21)17-32-27/h3-14,18-19,27-28,31-32H,15-17H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyKAINOMYKTSSAJL-UHFFFAOYSA-N
XLogP4.67
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994170
(3S)-N-[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995216
N-[1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4967053
(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994169
N-[1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966001
(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 27512416
N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903692
(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667703
N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667457
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960222
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 4966856) is N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)c1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2Cc3ccccc3CN2)cc1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is KAINOMYKTSSAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-19(2)20-11-13-24(14-12-20)33-30(36)28(16-23-18-31-26-10-6-5-9-25(23)26)34-29(35)27-15-21-7-3-4-8-22(21)17-32-27/h3-14,18-19,27-28,31-32H,15-17H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 4966856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).