1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide

C26H29FN2O4 — CID 59129180

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO
InChIInChI=1S/C26H29FN2O4/c1-25(2,3)23-12-16-11-19(18(27)14-20(16)29(23)9-4-10-30)28-24(31)26(7-8-26)17-5-6-21-22(13-17)33-15-32-21/h5-6,11-14,30H,4,7-10,15H2,1-3H3,(H,28,31)
InChIKeyHSVZYMVXDOOXFV-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.86
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 59129180) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide
PubChem CID59129180
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO
InChIInChI=1S/C26H29FN2O4/c1-25(2,3)23-12-16-11-19(18(27)14-20(16)29(23)9-4-10-30)28-24(31)26(7-8-26)17-5-6-21-22(13-17)33-15-32-21/h5-6,11-14,30H,4,7-10,15H2,1-3H3,(H,28,31)
InChIKeyHSVZYMVXDOOXFV-UHFFFAOYSA-N
XLogP4.86
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide 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 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide (CID 59129180) is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is HSVZYMVXDOOXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-25(2,3)23-12-16-11-19(18(27)14-20(16)29(23)9-4-10-30)28-24(31)26(7-8-26)17-5-6-21-22(13-17)33-15-32-21/h5-6,11-14,30H,4,7-10,15H2,1-3H3,(H,28,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59129180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).