2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid

C42H53ClN4O6S — CID 66674975

IUPAC2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid
SMILESCN(CCN(CC(C)(C)C)C(=O)O)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)N(Cc3ccccc3)S(=O)(=O)CCCCl)cc21
InChIInChI=1S/C42H53ClN4O6S/c1-42(2,3)30-45(41(50)51)25-24-44(4)37(48)29-46-36-27-34(40(49)47(54(52,53)26-14-23-43)28-31-15-8-5-9-16-31)21-22-35(36)38(32-17-10-6-11-18-32)39(46)33-19-12-7-13-20-33/h5,7-9,12-13,15-16,19-22,27,32H,6,10-11,14,17-18,23-26,28-30H2,1-4H3,(H,50,51)
InChIKeyQEVQNSXPLSRKFX-UHFFFAOYSA-N
MW777.43 g/mol
LogP8.44
Rot. Bonds15

About 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid

2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66674975) has the molecular formula C42H53ClN4O6S and a molecular weight of 777.43 g/mol. Its IUPAC name is 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID66674975
Molecular FormulaC42H53ClN4O6S
Molecular Weight777.43 g/mol
Exact Mass776.34
IUPAC Name2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid
SMILESCN(CCN(CC(C)(C)C)C(=O)O)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)N(Cc3ccccc3)S(=O)(=O)CCCCl)cc21
InChIInChI=1S/C42H53ClN4O6S/c1-42(2,3)30-45(41(50)51)25-24-44(4)37(48)29-46-36-27-34(40(49)47(54(52,53)26-14-23-43)28-31-15-8-5-9-16-31)21-22-35(36)38(32-17-10-6-11-18-32)39(46)33-19-12-7-13-20-33/h5,7-9,12-13,15-16,19-22,27,32H,6,10-11,14,17-18,23-26,28-30H2,1-4H3,(H,50,51)
InChIKeyQEVQNSXPLSRKFX-UHFFFAOYSA-N
XLogP8.44
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.43
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid (CID 66674975) is 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid is CN(CCN(CC(C)(C)C)C(=O)O)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)N(Cc3ccccc3)S(=O)(=O)CCCCl)cc21.
What is the InChIKey of 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is QEVQNSXPLSRKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53ClN4O6S/c1-42(2,3)30-45(41(50)51)25-24-44(4)37(48)29-46-36-27-34(40(49)47(54(52,53)26-14-23-43)28-31-15-8-5-9-16-31)21-22-35(36)38(32-17-10-6-11-18-32)39(46)33-19-12-7-13-20-33/h5,7-9,12-13,15-16,19-22,27,32H,6,10-11,14,17-18,23-26,28-30H2,1-4H3,(H,50,51).
What are the key properties of 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid?
2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 777.43 g/mol, XLogP of 8.44, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66674975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).