1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide

C19H19BrFN3O2S — CID 135312988

IUPAC1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2cnc(Br)s2)c2cccc(F)c12
InChIInChI=1S/C19H19BrFN3O2S/c20-19-22-8-11(27-19)9-24-10-12(17-13(21)4-3-6-15(17)24)18(26)23-14-5-1-2-7-16(14)25/h3-4,6,8,10,14,16,25H,1-2,5,7,9H2,(H,23,26)/t14-,16-/m0/s1
InChIKeyJZAWTEIQFVGVCJ-HOCLYGCPSA-N
MW452.35 g/mol
LogP4.08
Rot. Bonds4

About 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide

1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide (PubChem CID 135312988) has the molecular formula C19H19BrFN3O2S and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
PubChem CID135312988
Molecular FormulaC19H19BrFN3O2S
Molecular Weight452.35 g/mol
Exact Mass451.04
IUPAC Name1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2cnc(Br)s2)c2cccc(F)c12
InChIInChI=1S/C19H19BrFN3O2S/c20-19-22-8-11(27-19)9-24-10-12(17-13(21)4-3-6-15(17)24)18(26)23-14-5-1-2-7-16(14)25/h3-4,6,8,10,14,16,25H,1-2,5,7,9H2,(H,23,26)/t14-,16-/m0/s1
InChIKeyJZAWTEIQFVGVCJ-HOCLYGCPSA-N
XLogP4.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312875
1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(1-methylindazol-3-yl)methyl]indole-3-carboxamide
CID 138644469
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
N-cycloheptyl-4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
CID 121482780
N-cyclohexyl-4-fluoro-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 123838231
N-cycloheptyl-4-fluoro-1-[(4-propanoylphenyl)methyl]indole-3-carboxamide
CID 159266559
1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide
CID 123709235
4,5-difluoro-N-(2-hydroxycyclohexyl)-1-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]indole-3-carboxamide
CID 123833679
N-cyclohexyl-4-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole-3-carboxamide
CID 144813115
3-bromo-2-fluoro-N-(2-hydroxycycloheptyl)benzamide
CID 107953230

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The IUPAC name of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide (CID 135312988) is 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide.
What is the SMILES notation for 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The canonical SMILES for 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2cnc(Br)s2)c2cccc(F)c12.
What is the InChIKey of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The InChIKey is JZAWTEIQFVGVCJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H19BrFN3O2S/c20-19-22-8-11(27-19)9-24-10-12(17-13(21)4-3-6-15(17)24)18(26)23-14-5-1-2-7-16(14)25/h3-4,6,8,10,14,16,25H,1-2,5,7,9H2,(H,23,26)/t14-,16-/m0/s1.
What are the key properties of 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide has a molecular weight of 452.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide is sourced from PubChem (CID 135312988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).