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

C23H21F3N2O2 — CID 156815741

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide
SMILESO=C(N[C@H]1CC[C@H]1O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H21F3N2O2/c24-14-3-1-11(2-4-14)21-20(16-9-15(25)10-17(26)22(16)28-21)12-7-13(8-12)23(30)27-18-5-6-19(18)29/h1-4,9-10,12-13,18-19,28-29H,5-8H2,(H,27,30)/t12?,13?,18-,19+/m0/s1
InChIKeyJUVJKBVILLACPS-KBUGRDCFSA-N
MW414.43 g/mol
LogP4.39
Rot. Bonds4

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

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide (PubChem CID 156815741) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide
PubChem CID156815741
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide
SMILESO=C(N[C@H]1CC[C@H]1O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H21F3N2O2/c24-14-3-1-11(2-4-14)21-20(16-9-15(25)10-17(26)22(16)28-21)12-7-13(8-12)23(30)27-18-5-6-19(18)29/h1-4,9-10,12-13,18-19,28-29H,5-8H2,(H,27,30)/t12?,13?,18-,19+/m0/s1
InChIKeyJUVJKBVILLACPS-KBUGRDCFSA-N
XLogP4.39
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.39
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-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide (CID 156815741) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide is O=C(N[C@H]1CC[C@H]1O)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-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide?
The InChIKey is JUVJKBVILLACPS-KBUGRDCFSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-14-3-1-11(2-4-14)21-20(16-9-15(25)10-17(26)22(16)28-21)12-7-13(8-12)23(30)27-18-5-6-19(18)29/h1-4,9-10,12-13,18-19,28-29H,5-8H2,(H,27,30)/t12?,13?,18-,19+/m0/s1.
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 4.39, 4 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-[(1S,2R)-2-hydroxycyclobutyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156815741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).