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

C24H16F3N3O4 — CID 59978347

IUPAC(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESNC(=O)c1c(C=O)c(C(F)(F)F)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16F3N3O4/c25-24(26,27)22-14(9-31)19(23(28)32)16-8-13-12-3-1-2-4-15(12)29-20(13)21(30(16)22)11-5-6-17-18(7-11)34-10-33-17/h1-7,9,21,29H,8,10H2,(H2,28,32)/t21-/m1/s1
InChIKeyPHYRAVGOERSCQI-OAQYLSRUSA-N
MW467.40 g/mol
LogP4.17
Rot. Bonds3

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

(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (PubChem CID 59978347) has the molecular formula C24H16F3N3O4 and a molecular weight of 467.40 g/mol. Its IUPAC name is (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.

Molecular Properties

Compound Name(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
PubChem CID59978347
Molecular FormulaC24H16F3N3O4
Molecular Weight467.40 g/mol
Exact Mass467.11
IUPAC Name(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
SMILESNC(=O)c1c(C=O)c(C(F)(F)F)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16F3N3O4/c25-24(26,27)22-14(9-31)19(23(28)32)16-8-13-12-3-1-2-4-15(12)29-20(13)21(30(16)22)11-5-6-17-18(7-11)34-10-33-17/h1-7,9,21,29H,8,10H2,(H2,28,32)/t21-/m1/s1
InChIKeyPHYRAVGOERSCQI-OAQYLSRUSA-N
XLogP4.17
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
(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
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide
CID 1073003
2-(3-acetyl-2-methyl-1H-indol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2231355
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 4898982
3-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]-N-ethylpropanamide
CID 44280486
(2R,8R)-6-[(3R)-1-[3-(azetidin-1-yl)-3-oxopropyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280487
3-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]propanamide
CID 44280558
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[3-(dimethylamino)-2-oxopropyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280614
3-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 44280635

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide (CID 59978347) is (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide.
What is the SMILES notation for (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The canonical SMILES for (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is NC(=O)c1c(C=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)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
The InChIKey is PHYRAVGOERSCQI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H16F3N3O4/c25-24(26,27)22-14(9-31)19(23(28)32)16-8-13-12-3-1-2-4-15(12)29-20(13)21(30(16)22)11-5-6-17-18(7-11)34-10-33-17/h1-7,9,21,29H,8,10H2,(H2,28,32)/t21-/m1/s1.
What are the key properties of (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide?
(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide is sourced from PubChem (CID 59978347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).