1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide

C25H27ClN4O3 — CID 11454124

IUPAC1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1
InChIInChI=1S/C25H27ClN4O3/c26-20-6-3-18(4-7-20)2-1-13-33-22-8-5-19-9-11-29(24(19)14-22)12-10-21(16-31)30-15-23(25(27)32)28-17-30/h3-9,11,14-15,17,21,31H,1-2,10,12-13,16H2,(H2,27,32)/t21-/m1/s1
InChIKeyFAIYGIXXKACNGL-OAQYLSRUSA-N
MW466.97 g/mol
LogP4.23
Rot. Bonds11

About 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide

1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide (PubChem CID 11454124) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
PubChem CID11454124
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1
InChIInChI=1S/C25H27ClN4O3/c26-20-6-3-18(4-7-20)2-1-13-33-22-8-5-19-9-11-29(24(19)14-22)12-10-21(16-31)30-15-23(25(27)32)28-17-30/h3-9,11,14-15,17,21,31H,1-2,10,12-13,16H2,(H2,27,32)/t21-/m1/s1
InChIKeyFAIYGIXXKACNGL-OAQYLSRUSA-N
XLogP4.23
TPSA95.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide (CID 11454124) is 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide is NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1.
What is the InChIKey of 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
The InChIKey is FAIYGIXXKACNGL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c26-20-6-3-18(4-7-20)2-1-13-33-22-8-5-19-9-11-29(24(19)14-22)12-10-21(16-31)30-15-23(25(27)32)28-17-30/h3-9,11,14-15,17,21,31H,1-2,10,12-13,16H2,(H2,27,32)/t21-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[3-(4-chlorophenyl)propoxy]indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11454124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).