5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide

C30H32ClN3O3 — CID 143893667

IUPAC5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide
SMILESCOC(O)C1CCC(CNC(=O)c2cc(Cl)cc3ccn(Cc4ccc(-c5ccccc5)cn4)c23)CC1
InChIInChI=1S/C30H32ClN3O3/c1-37-30(36)22-9-7-20(8-10-22)17-33-29(35)27-16-25(31)15-23-13-14-34(28(23)27)19-26-12-11-24(18-32-26)21-5-3-2-4-6-21/h2-6,11-16,18,20,22,30,36H,7-10,17,19H2,1H3,(H,33,35)
InChIKeyDFHSODICIDJDHS-UHFFFAOYSA-N
MW518.06 g/mol
LogP5.91
Rot. Bonds8

About 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide

5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide (PubChem CID 143893667) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide
PubChem CID143893667
Molecular FormulaC30H32ClN3O3
Molecular Weight518.06 g/mol
Exact Mass517.21
IUPAC Name5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide
SMILESCOC(O)C1CCC(CNC(=O)c2cc(Cl)cc3ccn(Cc4ccc(-c5ccccc5)cn4)c23)CC1
InChIInChI=1S/C30H32ClN3O3/c1-37-30(36)22-9-7-20(8-10-22)17-33-29(35)27-16-25(31)15-23-13-14-34(28(23)27)19-26-12-11-24(18-32-26)21-5-3-2-4-6-21/h2-6,11-16,18,20,22,30,36H,7-10,17,19H2,1H3,(H,33,35)
InChIKeyDFHSODICIDJDHS-UHFFFAOYSA-N
XLogP5.91
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide?
The IUPAC name of 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide (CID 143893667) is 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide is COC(O)C1CCC(CNC(=O)c2cc(Cl)cc3ccn(Cc4ccc(-c5ccccc5)cn4)c23)CC1.
What is the InChIKey of 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide?
The InChIKey is DFHSODICIDJDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-37-30(36)22-9-7-20(8-10-22)17-33-29(35)27-16-25(31)15-23-13-14-34(28(23)27)19-26-12-11-24(18-32-26)21-5-3-2-4-6-21/h2-6,11-16,18,20,22,30,36H,7-10,17,19H2,1H3,(H,33,35).
What are the key properties of 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide?
5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide is sourced from PubChem (CID 143893667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).