methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate

C32H36N2O2 — CID 71019316

IUPACmethyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CCCCN1CCc3cc(C(C)C)ccc3C1)cn2-c1ccccc1
InChIInChI=1S/C32H36N2O2/c1-23(2)24-12-13-27-21-33(18-16-25(27)19-24)17-8-7-9-28-22-34(29-10-5-4-6-11-29)31-15-14-26(20-30(28)31)32(35)36-3/h4-6,10-15,19-20,22-23H,7-9,16-18,21H2,1-3H3
InChIKeyKZWSXDVUIDJLMK-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.92
Rot. Bonds8

About methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate

methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate (PubChem CID 71019316) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate
PubChem CID71019316
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Namemethyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CCCCN1CCc3cc(C(C)C)ccc3C1)cn2-c1ccccc1
InChIInChI=1S/C32H36N2O2/c1-23(2)24-12-13-27-21-33(18-16-25(27)19-24)17-8-7-9-28-22-34(29-10-5-4-6-11-29)31-15-14-26(20-30(28)31)32(35)36-3/h4-6,10-15,19-20,22-23H,7-9,16-18,21H2,1-3H3
InChIKeyKZWSXDVUIDJLMK-UHFFFAOYSA-N
XLogP6.92
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate?
The IUPAC name of methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate (CID 71019316) is methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate?
The canonical SMILES for methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(CCCCN1CCc3cc(C(C)C)ccc3C1)cn2-c1ccccc1.
What is the InChIKey of methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate?
The InChIKey is KZWSXDVUIDJLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-23(2)24-12-13-27-21-33(18-16-25(27)19-24)17-8-7-9-28-22-34(29-10-5-4-6-11-29)31-15-14-26(20-30(28)31)32(35)36-3/h4-6,10-15,19-20,22-23H,7-9,16-18,21H2,1-3H3.
What are the key properties of methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate?
methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-3-[4-(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indole-5-carboxylate is sourced from PubChem (CID 71019316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).