methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate

C23H28N2O4S — CID 24825395

IUPACmethyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)OC)ccc23)cc1
InChIInChI=1S/C23H28N2O4S/c1-3-4-5-6-17-7-10-20(11-8-17)30(27,28)25-14-13-19-16-24-22-15-18(23(26)29-2)9-12-21(19)22/h7-12,15-16,24-25H,3-6,13-14H2,1-2H3
InChIKeyVFGXUKOXRHUKCU-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.21
Rot. Bonds10

About methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate

methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate (PubChem CID 24825395) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate
PubChem CID24825395
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)OC)ccc23)cc1
InChIInChI=1S/C23H28N2O4S/c1-3-4-5-6-17-7-10-20(11-8-17)30(27,28)25-14-13-19-16-24-22-15-18(23(26)29-2)9-12-21(19)22/h7-12,15-16,24-25H,3-6,13-14H2,1-2H3
InChIKeyVFGXUKOXRHUKCU-UHFFFAOYSA-N
XLogP4.21
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate (CID 24825395) is methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate is CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)OC)ccc23)cc1.
What is the InChIKey of methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate?
The InChIKey is VFGXUKOXRHUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-4-5-6-17-7-10-20(11-8-17)30(27,28)25-14-13-19-16-24-22-15-18(23(26)29-2)9-12-21(19)22/h7-12,15-16,24-25H,3-6,13-14H2,1-2H3.
What are the key properties of methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate?
methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 24825395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).