N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide

C29H34N2O4S — CID 24825406

IUPACN-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc(OC)ccc3OC)[nH]c3ccccc23)cc1
InChIInChI=1S/C29H34N2O4S/c1-4-5-6-9-21-12-15-23(16-13-21)36(32,33)30-19-18-25-24-10-7-8-11-27(24)31-29(25)26-20-22(34-2)14-17-28(26)35-3/h7-8,10-17,20,30-31H,4-6,9,18-19H2,1-3H3
InChIKeyZGCVIPCIKJCJJQ-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.11
Rot. Bonds12

About N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide

N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 24825406) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID24825406
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC NameN-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc(OC)ccc3OC)[nH]c3ccccc23)cc1
InChIInChI=1S/C29H34N2O4S/c1-4-5-6-9-21-12-15-23(16-13-21)36(32,33)30-19-18-25-24-10-7-8-11-27(24)31-29(25)26-20-22(34-2)14-17-28(26)35-3/h7-8,10-17,20,30-31H,4-6,9,18-19H2,1-3H3
InChIKeyZGCVIPCIKJCJJQ-UHFFFAOYSA-N
XLogP6.11
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (CID 24825406) is N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc(OC)ccc3OC)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is ZGCVIPCIKJCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-4-5-6-9-21-12-15-23(16-13-21)36(32,33)30-19-18-25-24-10-7-8-11-27(24)31-29(25)26-20-22(34-2)14-17-28(26)35-3/h7-8,10-17,20,30-31H,4-6,9,18-19H2,1-3H3.
What are the key properties of N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 506.67 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 24825406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).