N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide

C36H48N2O4S — CID 15285894

IUPACN-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCCCCCCCCN(C)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C36H48N2O4S/c1-29-34-27-33(42-4)23-24-35(34)38(36(29)31-19-21-32(41-3)22-20-31)26-16-11-9-7-5-6-8-10-15-25-37(2)43(39,40)28-30-17-13-12-14-18-30/h12-14,17-24,27H,5-11,15-16,25-26,28H2,1-4H3
InChIKeyAEFJYIFJOIDQJC-UHFFFAOYSA-N
MW604.86 g/mol
LogP8.61
Rot. Bonds18

About N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide

N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide (PubChem CID 15285894) has the molecular formula C36H48N2O4S and a molecular weight of 604.86 g/mol. Its IUPAC name is N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide
PubChem CID15285894
Molecular FormulaC36H48N2O4S
Molecular Weight604.86 g/mol
Exact Mass604.33
IUPAC NameN-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCCCCCCCCN(C)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C36H48N2O4S/c1-29-34-27-33(42-4)23-24-35(34)38(36(29)31-19-21-32(41-3)22-20-31)26-16-11-9-7-5-6-8-10-15-25-37(2)43(39,40)28-30-17-13-12-14-18-30/h12-14,17-24,27H,5-11,15-16,25-26,28H2,1-4H3
InChIKeyAEFJYIFJOIDQJC-UHFFFAOYSA-N
XLogP8.61
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide (CID 15285894) is N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide is COc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCCCCCCCCN(C)S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide?
The InChIKey is AEFJYIFJOIDQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O4S/c1-29-34-27-33(42-4)23-24-35(34)38(36(29)31-19-21-32(41-3)22-20-31)26-16-11-9-7-5-6-8-10-15-25-37(2)43(39,40)28-30-17-13-12-14-18-30/h12-14,17-24,27H,5-11,15-16,25-26,28H2,1-4H3.
What are the key properties of N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide?
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide has a molecular weight of 604.86 g/mol, XLogP of 8.61, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 15285894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).