N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide

C31H35N3O3S — CID 58615620

IUPACN-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(NC(=O)C4CC4)c3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H35N3O3S/c1-2-3-4-8-22-13-17-26(18-14-22)38(36,37)32-20-19-28-27-11-5-6-12-29(27)34-30(28)24-9-7-10-25(21-24)33-31(35)23-15-16-23/h5-7,9-14,17-18,21,23,32,34H,2-4,8,15-16,19-20H2,1H3,(H,33,35)
InChIKeyDJICUOYIYFSBJE-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.44
Rot. Bonds12

About N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide

N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide (PubChem CID 58615620) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
PubChem CID58615620
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC NameN-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(NC(=O)C4CC4)c3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H35N3O3S/c1-2-3-4-8-22-13-17-26(18-14-22)38(36,37)32-20-19-28-27-11-5-6-12-29(27)34-30(28)24-9-7-10-25(21-24)33-31(35)23-15-16-23/h5-7,9-14,17-18,21,23,32,34H,2-4,8,15-16,19-20H2,1H3,(H,33,35)
InChIKeyDJICUOYIYFSBJE-UHFFFAOYSA-N
XLogP6.44
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.44
H-Bond Donors ≤ 53
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-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide (CID 58615620) is N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(NC(=O)C4CC4)c3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is DJICUOYIYFSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-2-3-4-8-22-13-17-26(18-14-22)38(36,37)32-20-19-28-27-11-5-6-12-29(27)34-30(28)24-9-7-10-25(21-24)33-31(35)23-15-16-23/h5-7,9-14,17-18,21,23,32,34H,2-4,8,15-16,19-20H2,1H3,(H,33,35).
What are the key properties of N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide?
N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 529.71 g/mol, XLogP of 6.44, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 58615620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).