ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate

C32H41N3O6S — CID 90096616

IUPACethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(COC)cc4)n(C)c3c2)CC1
InChIInChI=1S/C32H41N3O6S/c1-4-41-32(37)28-7-5-6-18-35(28)31(36)24-12-15-26(16-13-24)33-42(38,39)27-17-14-25-19-29(34(2)30(25)20-27)23-10-8-22(9-11-23)21-40-3/h8-11,14,17,19-20,24,26,28,33H,4-7,12-13,15-16,18,21H2,1-3H3
InChIKeyNTXONXSQIXYTMV-UHFFFAOYSA-N
MW595.76 g/mol
LogP4.77
Rot. Bonds9

About ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate

ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate (PubChem CID 90096616) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate
PubChem CID90096616
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Nameethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(COC)cc4)n(C)c3c2)CC1
InChIInChI=1S/C32H41N3O6S/c1-4-41-32(37)28-7-5-6-18-35(28)31(36)24-12-15-26(16-13-24)33-42(38,39)27-17-14-25-19-29(34(2)30(25)20-27)23-10-8-22(9-11-23)21-40-3/h8-11,14,17,19-20,24,26,28,33H,4-7,12-13,15-16,18,21H2,1-3H3
InChIKeyNTXONXSQIXYTMV-UHFFFAOYSA-N
XLogP4.77
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate (CID 90096616) is ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(COC)cc4)n(C)c3c2)CC1.
What is the InChIKey of ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate?
The InChIKey is NTXONXSQIXYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-4-41-32(37)28-7-5-6-18-35(28)31(36)24-12-15-26(16-13-24)33-42(38,39)27-17-14-25-19-29(34(2)30(25)20-27)23-10-8-22(9-11-23)21-40-3/h8-11,14,17,19-20,24,26,28,33H,4-7,12-13,15-16,18,21H2,1-3H3.
What are the key properties of ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate?
ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate has a molecular weight of 595.76 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 90096616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).