(10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide

C24H17F3N4O4 — CID 10140754

IUPAC(10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide
SMILESNC(=O)c1c(C(N)=O)c(C(F)(F)F)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)21-18(23(29)33)17(22(28)32)14-8-12-11-3-1-2-4-13(11)30-19(12)20(31(14)21)10-5-6-15-16(7-10)35-9-34-15/h1-7,20,30H,8-9H2,(H2,28,32)(H2,29,33)/t20-/m1/s1
InChIKeyKTWXXDHSTMBFTQ-HXUWFJFHSA-N
MW482.42 g/mol
LogP3.46
Rot. Bonds3

About (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide

(10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide (PubChem CID 10140754) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide.

Molecular Properties

Compound Name(10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide
PubChem CID10140754
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC Name(10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide
SMILESNC(=O)c1c(C(N)=O)c(C(F)(F)F)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)21-18(23(29)33)17(22(28)32)14-8-12-11-3-1-2-4-13(11)30-19(12)20(31(14)21)10-5-6-15-16(7-10)35-9-34-15/h1-7,20,30H,8-9H2,(H2,28,32)(H2,29,33)/t20-/m1/s1
InChIKeyKTWXXDHSTMBFTQ-HXUWFJFHSA-N
XLogP3.46
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 4687521
Nortadalafil
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Tadalafil, (6R,12aS)-
CID 9821704
N-Butyl nortadalafil
CID 11059087
3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester
CID 664991
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 3259700
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 9888203
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10324834
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 11091307
(1-Benzo[1,3]dioxol-5-yl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-[5-(3-trifluoromethyl-phenyl)-furan-2-yl]-methanone
CID 12020635
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24957913

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide?
The IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide (CID 10140754) is (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide.
What is the SMILES notation for (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide?
The canonical SMILES for (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide is NC(=O)c1c(C(N)=O)c(C(F)(F)F)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide?
The InChIKey is KTWXXDHSTMBFTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c25-24(26,27)21-18(23(29)33)17(22(28)32)14-8-12-11-3-1-2-4-13(11)30-19(12)20(31(14)21)10-5-6-15-16(7-10)35-9-34-15/h1-7,20,30H,8-9H2,(H2,28,32)(H2,29,33)/t20-/m1/s1.
What are the key properties of (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide?
(10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide has a molecular weight of 482.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(1,3-benzodioxol-5-yl)-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide is sourced from PubChem (CID 10140754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).