3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide

C22H21F3N2O2 — CID 156815738

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide
SMILESC[C@@H](CO)NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O2/c1-11(10-28)26-22(29)14-6-13(7-14)19-17-8-16(24)9-18(25)21(17)27-20(19)12-2-4-15(23)5-3-12/h2-5,8-9,11,13-14,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,13?,14?/m0/s1
InChIKeyLDEIJBKHWZFPNZ-XGNXJENSSA-N
MW402.42 g/mol
LogP4.24
Rot. Bonds5

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide (PubChem CID 156815738) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide
PubChem CID156815738
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide
SMILESC[C@@H](CO)NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O2/c1-11(10-28)26-22(29)14-6-13(7-14)19-17-8-16(24)9-18(25)21(17)27-20(19)12-2-4-15(23)5-3-12/h2-5,8-9,11,13-14,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,13?,14?/m0/s1
InChIKeyLDEIJBKHWZFPNZ-XGNXJENSSA-N
XLogP4.24
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide (CID 156815738) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide is C[C@@H](CO)NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide?
The InChIKey is LDEIJBKHWZFPNZ-XGNXJENSSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-11(10-28)26-22(29)14-6-13(7-14)19-17-8-16(24)9-18(25)21(17)27-20(19)12-2-4-15(23)5-3-12/h2-5,8-9,11,13-14,27-28H,6-7,10H2,1H3,(H,26,29)/t11-,13?,14?/m0/s1.
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156815738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).