10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide

C27H23N5O3 — CID 91463874

IUPAC10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESO=C(NCCn1cccn1)c1ccn2c1Cc1c([nH]c3ccccc13)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N5O3/c33-27(28-10-13-31-11-3-9-29-31)19-8-12-32-22(19)15-20-18-4-1-2-5-21(18)30-25(20)26(32)17-6-7-23-24(14-17)35-16-34-23/h1-9,11-12,14,26,30H,10,13,15-16H2,(H,28,33)
InChIKeyTXVQXEJGBXFMAD-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.87
Rot. Bonds5

About 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide

10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (PubChem CID 91463874) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
PubChem CID91463874
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESO=C(NCCn1cccn1)c1ccn2c1Cc1c([nH]c3ccccc13)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N5O3/c33-27(28-10-13-31-11-3-9-29-31)19-8-12-32-22(19)15-20-18-4-1-2-5-21(18)30-25(20)26(32)17-6-7-23-24(14-17)35-16-34-23/h1-9,11-12,14,26,30H,10,13,15-16H2,(H,28,33)
InChIKeyTXVQXEJGBXFMAD-UHFFFAOYSA-N
XLogP3.87
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (CID 91463874) is 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is O=C(NCCn1cccn1)c1ccn2c1Cc1c([nH]c3ccccc13)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The InChIKey is TXVQXEJGBXFMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c33-27(28-10-13-31-11-3-9-29-31)19-8-12-32-22(19)15-20-18-4-1-2-5-21(18)30-25(20)26(32)17-6-7-23-24(14-17)35-16-34-23/h1-9,11-12,14,26,30H,10,13,15-16H2,(H,28,33).
What are the key properties of 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is sourced from PubChem (CID 91463874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).