5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid

C28H25N3O4 — CID 10205263

IUPAC5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid
SMILESCc1c(CCCCC(=O)O)c(C#N)c2n1[C@H](c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C28H25N3O4/c1-16-18(6-3-5-9-26(32)33)21(14-29)23-13-20-19-7-2-4-8-22(19)30-27(20)28(31(16)23)17-10-11-24-25(12-17)35-15-34-24/h2,4,7-8,10-12,28,30H,3,5-6,9,13,15H2,1H3,(H,32,33)/t28-/m1/s1
InChIKeyKYICNBCZMJZBHP-MUUNZHRXSA-N
MW467.53 g/mol
LogP5.22
Rot. Bonds6

About 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid

5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid (PubChem CID 10205263) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid
PubChem CID10205263
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid
SMILESCc1c(CCCCC(=O)O)c(C#N)c2n1[C@H](c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C28H25N3O4/c1-16-18(6-3-5-9-26(32)33)21(14-29)23-13-20-19-7-2-4-8-22(19)30-27(20)28(31(16)23)17-10-11-24-25(12-17)35-15-34-24/h2,4,7-8,10-12,28,30H,3,5-6,9,13,15H2,1H3,(H,32,33)/t28-/m1/s1
InChIKeyKYICNBCZMJZBHP-MUUNZHRXSA-N
XLogP5.22
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid 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 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid?
The IUPAC name of 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid (CID 10205263) is 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid?
The canonical SMILES for 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid is Cc1c(CCCCC(=O)O)c(C#N)c2n1[C@H](c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2.
What is the InChIKey of 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid?
The InChIKey is KYICNBCZMJZBHP-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-16-18(6-3-5-9-26(32)33)21(14-29)23-13-20-19-7-2-4-8-22(19)30-27(20)28(31(16)23)17-10-11-24-25(12-17)35-15-34-24/h2,4,7-8,10-12,28,30H,3,5-6,9,13,15H2,1H3,(H,32,33)/t28-/m1/s1.
What are the key properties of 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid?
5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid has a molecular weight of 467.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(10R)-10-(1,3-benzodioxol-5-yl)-3-cyano-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indol-2-yl]pentanoic acid is sourced from PubChem (CID 10205263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).