N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide

C25H26N4O2 — CID 127039038

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2ccccc12
InChIInChI=1S/C25H26N4O2/c30-24-9-4-2-7-22(24)27-25(31)21-17-28(23-8-3-1-6-20(21)23)16-18-10-12-19(13-11-18)29-15-5-14-26-29/h1,3,5-6,8,10-15,17,22,24,30H,2,4,7,9,16H2,(H,27,31)/t22-,24-/m0/s1
InChIKeyDOTYFYMBJHPLRJ-UPVQGACJSA-N
MW414.51 g/mol
LogP3.91
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide (PubChem CID 127039038) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide
PubChem CID127039038
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2ccccc12
InChIInChI=1S/C25H26N4O2/c30-24-9-4-2-7-22(24)27-25(31)21-17-28(23-8-3-1-6-20(21)23)16-18-10-12-19(13-11-18)29-15-5-14-26-29/h1,3,5-6,8,10-15,17,22,24,30H,2,4,7,9,16H2,(H,27,31)/t22-,24-/m0/s1
InChIKeyDOTYFYMBJHPLRJ-UPVQGACJSA-N
XLogP3.91
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide (CID 127039038) is N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2ccccc12.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide?
The InChIKey is DOTYFYMBJHPLRJ-UPVQGACJSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-24-9-4-2-7-22(24)27-25(31)21-17-28(23-8-3-1-6-20(21)23)16-18-10-12-19(13-11-18)29-15-5-14-26-29/h1,3,5-6,8,10-15,17,22,24,30H,2,4,7,9,16H2,(H,27,31)/t22-,24-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrazol-1-ylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 127039038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).