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

C26H27F3N2O2 — CID 156816312

IUPAC3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide
SMILESO=C(NCC1(O)CCCC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C26H27F3N2O2/c27-18-5-3-16(4-6-18)23-20(21-12-19(28)13-22(29)24(21)31-23)11-15-9-17(10-15)25(32)30-14-26(33)7-1-2-8-26/h3-6,12-13,15,17,31,33H,1-2,7-11,14H2,(H,30,32)
InChIKeyXOKNHAAKHOALMR-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.24
Rot. Bonds6

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

3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide (PubChem CID 156816312) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide
PubChem CID156816312
Molecular FormulaC26H27F3N2O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide
SMILESO=C(NCC1(O)CCCC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C26H27F3N2O2/c27-18-5-3-16(4-6-18)23-20(21-12-19(28)13-22(29)24(21)31-23)11-15-9-17(10-15)25(32)30-14-26(33)7-1-2-8-26/h3-6,12-13,15,17,31,33H,1-2,7-11,14H2,(H,30,32)
InChIKeyXOKNHAAKHOALMR-UHFFFAOYSA-N
XLogP5.24
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

CID 5311374
CID 5311374
CID 147289591
CID 147289591
CID 11510199
CID 11510199
CID 153620015
CID 153620015
CID 154961231
CID 154961231
CID 2802375
CID 2802375
CID 156815738
CID 156815738
CID 156815741
CID 156815741
CID 156815759
CID 156815759
CID 156815765
CID 156815765
CID 156815780
CID 156815780
CID 156815788
CID 156815788

Frequently Asked Questions

What is the IUPAC name of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide (CID 156816312) is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide is O=C(NCC1(O)CCCC1)C1CC(Cc2c(-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]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is XOKNHAAKHOALMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c27-18-5-3-16(4-6-18)23-20(21-12-19(28)13-22(29)24(21)31-23)11-15-9-17(10-15)25(32)30-14-26(33)7-1-2-8-26/h3-6,12-13,15,17,31,33H,1-2,7-11,14H2,(H,30,32).
What are the key properties of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide?
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 5.24, 6 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]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156816312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).