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

C31H29N3O4 — CID 10207589

IUPACN-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3Cc3c(C(=O)NCc4ccc(OC)c(OC)c4)ccn32)cc1
InChIInChI=1S/C31H29N3O4/c1-36-21-11-9-20(10-12-21)30-29-24(22-6-4-5-7-25(22)33-29)17-26-23(14-15-34(26)30)31(35)32-18-19-8-13-27(37-2)28(16-19)38-3/h4-16,30,33H,17-18H2,1-3H3,(H,32,35)
InChIKeyZJLYAGZRHCLJEN-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.47
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (PubChem CID 10207589) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
PubChem CID10207589
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3Cc3c(C(=O)NCc4ccc(OC)c(OC)c4)ccn32)cc1
InChIInChI=1S/C31H29N3O4/c1-36-21-11-9-20(10-12-21)30-29-24(22-6-4-5-7-25(22)33-29)17-26-23(14-15-34(26)30)31(35)32-18-19-8-13-27(37-2)28(16-19)38-3/h4-16,30,33H,17-18H2,1-3H3,(H,32,35)
InChIKeyZJLYAGZRHCLJEN-UHFFFAOYSA-N
XLogP5.47
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (CID 10207589) is N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is COc1ccc(C2c3[nH]c4ccccc4c3Cc3c(C(=O)NCc4ccc(OC)c(OC)c4)ccn32)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The InChIKey is ZJLYAGZRHCLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-36-21-11-9-20(10-12-21)30-29-24(22-6-4-5-7-25(22)33-29)17-26-23(14-15-34(26)30)31(35)32-18-19-8-13-27(37-2)28(16-19)38-3/h4-16,30,33H,17-18H2,1-3H3,(H,32,35).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is sourced from PubChem (CID 10207589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).