diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate

C37H35N3O6 — CID 86743327

IUPACdiphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(=O)N(c2ccccc2)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C37H35N3O6/c1-39-24-27(32-23-28(19-20-33(32)39)38-36(42)45-31-15-9-10-16-31)21-25-17-18-26(22-34(25)44-2)35(41)46-37(43)40(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-8,11-14,17-20,22-24,31H,9-10,15-16,21H2,1-2H3,(H,38,42)
InChIKeyVFYQECNTORGNQA-UHFFFAOYSA-N
MW617.70 g/mol
LogP8.38
Rot. Bonds8

About diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate

diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate (PubChem CID 86743327) has the molecular formula C37H35N3O6 and a molecular weight of 617.70 g/mol. Its IUPAC name is diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namediphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
PubChem CID86743327
Molecular FormulaC37H35N3O6
Molecular Weight617.70 g/mol
Exact Mass617.25
IUPAC Namediphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(=O)N(c2ccccc2)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C37H35N3O6/c1-39-24-27(32-23-28(19-20-33(32)39)38-36(42)45-31-15-9-10-16-31)21-25-17-18-26(22-34(25)44-2)35(41)46-37(43)40(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-8,11-14,17-20,22-24,31H,9-10,15-16,21H2,1-2H3,(H,38,42)
InChIKeyVFYQECNTORGNQA-UHFFFAOYSA-N
XLogP8.38
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
CID 54525687
cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 169447775
cyclopentyl N-[3-[(2-methoxyphenyl)methyl]-1-propylindol-5-yl]carbamate
CID 141017547
[4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate
CID 67884075
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
CID 59065563

Frequently Asked Questions

What is the IUPAC name of diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate?
The IUPAC name of diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate (CID 86743327) is diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate is COc1cc(C(=O)OC(=O)N(c2ccccc2)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12.
What is the InChIKey of diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate?
The InChIKey is VFYQECNTORGNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O6/c1-39-24-27(32-23-28(19-20-33(32)39)38-36(42)45-31-15-9-10-16-31)21-25-17-18-26(22-34(25)44-2)35(41)46-37(43)40(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-8,11-14,17-20,22-24,31H,9-10,15-16,21H2,1-2H3,(H,38,42).
What are the key properties of diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate?
diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate has a molecular weight of 617.70 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 86743327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).