methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate

C31H31FN2O4 — CID 146206500

IUPACmethyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(F)c3ccn(Cc4ccc(OCc5ccccc5)cc4)c23)CC1
InChIInChI=1S/C31H31FN2O4/c1-37-31(36)23-9-11-24(12-10-23)33-30(35)27-15-16-28(32)26-17-18-34(29(26)27)19-21-7-13-25(14-8-21)38-20-22-5-3-2-4-6-22/h2-8,13-18,23-24H,9-12,19-20H2,1H3,(H,33,35)
InChIKeyAUFJECJMHUMEGR-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.87
Rot. Bonds8

About methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 146206500) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID146206500
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Namemethyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(F)c3ccn(Cc4ccc(OCc5ccccc5)cc4)c23)CC1
InChIInChI=1S/C31H31FN2O4/c1-37-31(36)23-9-11-24(12-10-23)33-30(35)27-15-16-28(32)26-17-18-34(29(26)27)19-21-7-13-25(14-8-21)38-20-22-5-3-2-4-6-22/h2-8,13-18,23-24H,9-12,19-20H2,1H3,(H,33,35)
InChIKeyAUFJECJMHUMEGR-UHFFFAOYSA-N
XLogP5.87
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate (CID 146206500) is methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccc(F)c3ccn(Cc4ccc(OCc5ccccc5)cc4)c23)CC1.
What is the InChIKey of methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is AUFJECJMHUMEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O4/c1-37-31(36)23-9-11-24(12-10-23)33-30(35)27-15-16-28(32)26-17-18-34(29(26)27)19-21-7-13-25(14-8-21)38-20-22-5-3-2-4-6-22/h2-8,13-18,23-24H,9-12,19-20H2,1H3,(H,33,35).
What are the key properties of methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 146206500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).