1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide

C23H21F3N2O4 — CID 46199648

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C23H21F3N2O4/c1-21(2,11-29)19-8-12-7-16(14(24)10-15(12)27-19)28-20(30)22(5-6-22)13-3-4-17-18(9-13)32-23(25,26)31-17/h3-4,7-10,27,29H,5-6,11H2,1-2H3,(H,28,30)
InChIKeyMQJGSSWIJFYXBO-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.57
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 46199648) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide
PubChem CID46199648
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C23H21F3N2O4/c1-21(2,11-29)19-8-12-7-16(14(24)10-15(12)27-19)28-20(30)22(5-6-22)13-3-4-17-18(9-13)32-23(25,26)31-17/h3-4,7-10,27,29H,5-6,11H2,1-2H3,(H,28,30)
InChIKeyMQJGSSWIJFYXBO-UHFFFAOYSA-N
XLogP4.57
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.57
H-Bond Donors ≤ 53
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-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide (CID 46199648) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide is CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is MQJGSSWIJFYXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-21(2,11-29)19-8-12-7-16(14(24)10-15(12)27-19)28-20(30)22(5-6-22)13-3-4-17-18(9-13)32-23(25,26)31-17/h3-4,7-10,27,29H,5-6,11H2,1-2H3,(H,28,30).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 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-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 46199648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).