methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate

C22H22BrN3O3 — CID 3774156

IUPACmethyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C22H22BrN3O3/c1-13(26-10-9-14-5-3-4-6-15(14)12-26)21(27)25-19-17-11-16(23)7-8-18(17)24-20(19)22(28)29-2/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyGOGSUHRXIFKMSW-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.10
Rot. Bonds4

About methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate

methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate (PubChem CID 3774156) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate
PubChem CID3774156
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Namemethyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCc2ccccc2C1
InChIInChI=1S/C22H22BrN3O3/c1-13(26-10-9-14-5-3-4-6-15(14)12-26)21(27)25-19-17-11-16(23)7-8-18(17)24-20(19)22(28)29-2/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyGOGSUHRXIFKMSW-UHFFFAOYSA-N
XLogP4.10
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3839135
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate
CID 5173490
methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8893693
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 95980822
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
methyl 5-bromo-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3752743
methyl 4-methoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3809480
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid
CID 136557404

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate (CID 3774156) is methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCc2ccccc2C1.
What is the InChIKey of methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is GOGSUHRXIFKMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-13(26-10-9-14-5-3-4-6-15(14)12-26)21(27)25-19-17-11-16(23)7-8-18(17)24-20(19)22(28)29-2/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,25,27).
What are the key properties of methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate?
methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 456.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3774156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).