3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

C29H31N3O5S — CID 68791641

IUPAC3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4cccc(O)c4)CC3)c[nH]c12
InChIInChI=1S/C29H31N3O5S/c30-29(34)26-17-22(20-6-2-1-3-7-20)16-25-27(19-31-28(25)26)21-10-12-32(13-11-21)38(35,36)15-5-14-37-24-9-4-8-23(33)18-24/h1-4,6-9,16-19,21,31,33H,5,10-15H2,(H2,30,34)
InChIKeyFAQGXHOMUBHUQT-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.62
Rot. Bonds9

About 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (PubChem CID 68791641) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
PubChem CID68791641
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4cccc(O)c4)CC3)c[nH]c12
InChIInChI=1S/C29H31N3O5S/c30-29(34)26-17-22(20-6-2-1-3-7-20)16-25-27(19-31-28(25)26)21-10-12-32(13-11-21)38(35,36)15-5-14-37-24-9-4-8-23(33)18-24/h1-4,6-9,16-19,21,31,33H,5,10-15H2,(H2,30,34)
InChIKeyFAQGXHOMUBHUQT-UHFFFAOYSA-N
XLogP4.62
TPSA125.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.62
H-Bond Donors ≤ 53
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 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (CID 68791641) is 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4cccc(O)c4)CC3)c[nH]c12.
What is the InChIKey of 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The InChIKey is FAQGXHOMUBHUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c30-29(34)26-17-22(20-6-2-1-3-7-20)16-25-27(19-31-28(25)26)21-10-12-32(13-11-21)38(35,36)15-5-14-37-24-9-4-8-23(33)18-24/h1-4,6-9,16-19,21,31,33H,5,10-15H2,(H2,30,34).
What are the key properties of 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is sourced from PubChem (CID 68791641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).