N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide

C30H27N3O3 — CID 10116510

IUPACN-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccn3c2Cc2c([nH]c4ccccc24)C3c2ccccc2)cc1OC
InChIInChI=1S/C30H27N3O3/c1-35-26-13-12-19(16-27(26)36-2)18-31-30(34)22-14-15-33-25(22)17-23-21-10-6-7-11-24(21)32-28(23)29(33)20-8-4-3-5-9-20/h3-16,29,32H,17-18H2,1-2H3,(H,31,34)
InChIKeyDWNMGXFUCWQZNI-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.46
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (PubChem CID 10116510) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
PubChem CID10116510
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccn3c2Cc2c([nH]c4ccccc24)C3c2ccccc2)cc1OC
InChIInChI=1S/C30H27N3O3/c1-35-26-13-12-19(16-27(26)36-2)18-31-30(34)22-14-15-33-25(22)17-23-21-10-6-7-11-24(21)32-28(23)29(33)20-8-4-3-5-9-20/h3-16,29,32H,17-18H2,1-2H3,(H,31,34)
InChIKeyDWNMGXFUCWQZNI-UHFFFAOYSA-N
XLogP5.46
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (CID 10116510) is N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is COc1ccc(CNC(=O)c2ccn3c2Cc2c([nH]c4ccccc24)C3c2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The InChIKey is DWNMGXFUCWQZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-35-26-13-12-19(16-27(26)36-2)18-31-30(34)22-14-15-33-25(22)17-23-21-10-6-7-11-24(21)32-28(23)29(33)20-8-4-3-5-9-20/h3-16,29,32H,17-18H2,1-2H3,(H,31,34).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is sourced from PubChem (CID 10116510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).