cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate

C37H48N4O5 — CID 169447775

IUPACcyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
SMILES[2H]C([2H])([2H])n1cc(Cc2ccc(C(=O)N(C(=O)NC3CCCCC3)C3CCCCC3)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIInChI=1S/C37H48N4O5/c1-40-24-27(32-23-29(19-20-33(32)40)39-37(44)46-31-15-9-10-16-31)21-25-17-18-26(22-34(25)45-2)35(42)41(30-13-7-4-8-14-30)36(43)38-28-11-5-3-6-12-28/h17-20,22-24,28,30-31H,3-16,21H2,1-2H3,(H,38,43)(H,39,44)/i1D3
InChIKeyCWKLFIMFYPWVSC-FIBGUPNXSA-N
MW631.83 g/mol
LogP8.09
Rot. Bonds9

About cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate

cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate (PubChem CID 169447775) has the molecular formula C37H48N4O5 and a molecular weight of 631.83 g/mol. Its IUPAC name is cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
PubChem CID169447775
Molecular FormulaC37H48N4O5
Molecular Weight631.83 g/mol
Exact Mass631.38
IUPAC Namecyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
SMILES[2H]C([2H])([2H])n1cc(Cc2ccc(C(=O)N(C(=O)NC3CCCCC3)C3CCCCC3)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIInChI=1S/C37H48N4O5/c1-40-24-27(32-23-29(19-20-33(32)40)39-37(44)46-31-15-9-10-16-31)21-25-17-18-26(22-34(25)45-2)35(42)41(30-13-7-4-8-14-30)36(43)38-28-11-5-3-6-12-28/h17-20,22-24,28,30-31H,3-16,21H2,1-2H3,(H,38,43)(H,39,44)/i1D3
InChIKeyCWKLFIMFYPWVSC-FIBGUPNXSA-N
XLogP8.09
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.83
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
CID 86743327
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
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-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
CID 54525687
(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 25191277
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate;cyclopentyl N-[3-[[2-methoxy-4-[[2-(trideuteriomethyl)phenyl]sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;cyclopentyl N-[3-[[2-(trideuteriomethoxy)-4-[[2-(trideuteriomethyl)phenyl]sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate;(1-deuteriocyclopentyl) N-[1-methyl-3-[[4-[(2-methylphenyl)sulfonylcarbamoyl]-2-(trideuteriomethoxy)phenyl]methyl]indol-5-yl]carbamate;(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl) N-[3-[[2-(trideuteriomethoxy)-4-[[2-(trideuteriomethyl)phenyl]sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 160607404
(1-deuteriocyclopentyl) N-[3-[[4-[(2-methylphenyl)sulfonylcarbamoyl]-2-(trideuteriomethoxy)phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 25191140

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
The IUPAC name of cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate (CID 169447775) is cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
The canonical SMILES for cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate is [2H]C([2H])([2H])n1cc(Cc2ccc(C(=O)N(C(=O)NC3CCCCC3)C3CCCCC3)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21.
What is the InChIKey of cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
The InChIKey is CWKLFIMFYPWVSC-FIBGUPNXSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-40-24-27(32-23-29(19-20-33(32)40)39-37(44)46-31-15-9-10-16-31)21-25-17-18-26(22-34(25)45-2)35(42)41(30-13-7-4-8-14-30)36(43)38-28-11-5-3-6-12-28/h17-20,22-24,28,30-31H,3-16,21H2,1-2H3,(H,38,43)(H,39,44)/i1D3.
What are the key properties of cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate has a molecular weight of 631.83 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[3-[[4-[cyclohexyl(cyclohexylcarbamoyl)carbamoyl]-2-methoxyphenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate is sourced from PubChem (CID 169447775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).