N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide

C28H29N3O2S — CID 22513831

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESCOc1ccc2c(Sc3ccccc3)c(C(=O)NCCCN3CCc4ccccc4C3)[nH]c2c1
InChIInChI=1S/C28H29N3O2S/c1-33-22-12-13-24-25(18-22)30-26(27(24)34-23-10-3-2-4-11-23)28(32)29-15-7-16-31-17-14-20-8-5-6-9-21(20)19-31/h2-6,8-13,18,30H,7,14-17,19H2,1H3,(H,29,32)
InChIKeyRXQRTWKODVKZJA-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.51
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide (PubChem CID 22513831) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
PubChem CID22513831
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESCOc1ccc2c(Sc3ccccc3)c(C(=O)NCCCN3CCc4ccccc4C3)[nH]c2c1
InChIInChI=1S/C28H29N3O2S/c1-33-22-12-13-24-25(18-22)30-26(27(24)34-23-10-3-2-4-11-23)28(32)29-15-7-16-31-17-14-20-8-5-6-9-21(20)19-31/h2-6,8-13,18,30H,7,14-17,19H2,1H3,(H,29,32)
InChIKeyRXQRTWKODVKZJA-UHFFFAOYSA-N
XLogP5.51
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide with MolForge

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Related Compounds

6-methoxy-N-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513808
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
6-methoxy-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 22513802
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100760214
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide (CID 22513831) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide is COc1ccc2c(Sc3ccccc3)c(C(=O)NCCCN3CCc4ccccc4C3)[nH]c2c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide?
The InChIKey is RXQRTWKODVKZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-33-22-12-13-24-25(18-22)30-26(27(24)34-23-10-3-2-4-11-23)28(32)29-15-7-16-31-17-14-20-8-5-6-9-21(20)19-31/h2-6,8-13,18,30H,7,14-17,19H2,1H3,(H,29,32).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide is sourced from PubChem (CID 22513831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).