2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide

C31H35N5O4S — CID 21222229

IUPAC2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(C)(C)N)CC3)cc1
InChIInChI=1S/C31H35N5O4S/c1-20-8-12-25(13-9-20)41(39,40)35-24-11-10-21-14-15-36(19-23(21)16-24)29(37)28(34-30(38)31(2,3)32)17-22-18-33-27-7-5-4-6-26(22)27/h4-13,16,18,28,33,35H,14-15,17,19,32H2,1-3H3,(H,34,38)
InChIKeyVZRRJYAMYGTDDR-UHFFFAOYSA-N
MW573.72 g/mol
LogP3.63
Rot. Bonds8

About 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 21222229) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID21222229
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC Name2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(C)(C)N)CC3)cc1
InChIInChI=1S/C31H35N5O4S/c1-20-8-12-25(13-9-20)41(39,40)35-24-11-10-21-14-15-36(19-23(21)16-24)29(37)28(34-30(38)31(2,3)32)17-22-18-33-27-7-5-4-6-26(22)27/h4-13,16,18,28,33,35H,14-15,17,19,32H2,1-3H3,(H,34,38)
InChIKeyVZRRJYAMYGTDDR-UHFFFAOYSA-N
XLogP3.63
TPSA137.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide
CID 54230600
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 110286554
N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide
CID 69282750
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
2-amino-N-[1-[(1R)-1-(benzenesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 70343343
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]-2-methylpropanamide;hydrochloride
CID 21221997
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644283
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 22875158

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide (CID 21222229) is 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(C)(C)N)CC3)cc1.
What is the InChIKey of 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is VZRRJYAMYGTDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-20-8-12-25(13-9-20)41(39,40)35-24-11-10-21-14-15-36(19-23(21)16-24)29(37)28(34-30(38)31(2,3)32)17-22-18-33-27-7-5-4-6-26(22)27/h4-13,16,18,28,33,35H,14-15,17,19,32H2,1-3H3,(H,34,38).
What are the key properties of 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 573.72 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 21222229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).