1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide

C24H21F3N2O3 — CID 59129480

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide
SMILESCC1(C)CCn2c1cc1cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc12
InChIInChI=1S/C24H21F3N2O3/c1-22(2)7-8-29-17-12-15(25)16(9-13(17)10-20(22)29)28-21(30)23(5-6-23)14-3-4-18-19(11-14)32-24(26,27)31-18/h3-4,9-12H,5-8H2,1-2H3,(H,28,30)
InChIKeyCKBGBACJWKYKOB-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.45
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide (PubChem CID 59129480) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide
PubChem CID59129480
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide
SMILESCC1(C)CCn2c1cc1cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc12
InChIInChI=1S/C24H21F3N2O3/c1-22(2)7-8-29-17-12-15(25)16(9-13(17)10-20(22)29)28-21(30)23(5-6-23)14-3-4-18-19(11-14)32-24(26,27)31-18/h3-4,9-12H,5-8H2,1-2H3,(H,28,30)
InChIKeyCKBGBACJWKYKOB-UHFFFAOYSA-N
XLogP5.45
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide (CID 59129480) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide is CC1(C)CCn2c1cc1cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc12.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide?
The InChIKey is CKBGBACJWKYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-22(2)7-8-29-17-12-15(25)16(9-13(17)10-20(22)29)28-21(30)23(5-6-23)14-3-4-18-19(11-14)32-24(26,27)31-18/h3-4,9-12H,5-8H2,1-2H3,(H,28,30).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).