N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide

C28H32N2O3S — CID 24825399

IUPACN-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H32N2O3S/c1-3-4-5-8-21-11-17-24(18-12-21)34(31,32)29-20-19-26-25-9-6-7-10-27(25)30-28(26)22-13-15-23(33-2)16-14-22/h6-7,9-18,29-30H,3-5,8,19-20H2,1-2H3
InChIKeyQPPGBQZMRXYHGF-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.10
Rot. Bonds11

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

N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 24825399) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID24825399
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC NameN-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H32N2O3S/c1-3-4-5-8-21-11-17-24(18-12-21)34(31,32)29-20-19-26-25-9-6-7-10-27(25)30-28(26)22-13-15-23(33-2)16-14-22/h6-7,9-18,29-30H,3-5,8,19-20H2,1-2H3
InChIKeyQPPGBQZMRXYHGF-UHFFFAOYSA-N
XLogP6.10
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (CID 24825399) is N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is QPPGBQZMRXYHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-3-4-5-8-21-11-17-24(18-12-21)34(31,32)29-20-19-26-25-9-6-7-10-27(25)30-28(26)22-13-15-23(33-2)16-14-22/h6-7,9-18,29-30H,3-5,8,19-20H2,1-2H3.
What are the key properties of N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 476.64 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 24825399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).