ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide

C23H29N3O2S — CID 143079375

IUPACethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
SMILESCCS.NC(=O)c1cc(-c2cccc(CO)c2)cc2c(C3CCNCC3)c[nH]c12
InChIInChI=1S/C21H23N3O2.C2H6S/c22-21(26)18-10-16(15-3-1-2-13(8-15)12-25)9-17-19(11-24-20(17)18)14-4-6-23-7-5-14;1-2-3/h1-3,8-11,14,23-25H,4-7,12H2,(H2,22,26);3H,2H2,1H3
InChIKeyAAVKASVVXJBKNK-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.83
Rot. Bonds4

About ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide

ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide (PubChem CID 143079375) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Nameethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
PubChem CID143079375
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Nameethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
SMILESCCS.NC(=O)c1cc(-c2cccc(CO)c2)cc2c(C3CCNCC3)c[nH]c12
InChIInChI=1S/C21H23N3O2.C2H6S/c22-21(26)18-10-16(15-3-1-2-13(8-15)12-25)9-17-19(11-24-20(17)18)14-4-6-23-7-5-14;1-2-3/h1-3,8-11,14,23-25H,4-7,12H2,(H2,22,26);3H,2H2,1H3
InChIKeyAAVKASVVXJBKNK-UHFFFAOYSA-N
XLogP3.83
TPSA91.14 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
The IUPAC name of ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide (CID 143079375) is ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide.
What is the SMILES notation for ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
The canonical SMILES for ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide is CCS.NC(=O)c1cc(-c2cccc(CO)c2)cc2c(C3CCNCC3)c[nH]c12.
What is the InChIKey of ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
The InChIKey is AAVKASVVXJBKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.C2H6S/c22-21(26)18-10-16(15-3-1-2-13(8-15)12-25)9-17-19(11-24-20(17)18)14-4-6-23-7-5-14;1-2-3/h1-3,8-11,14,23-25H,4-7,12H2,(H2,22,26);3H,2H2,1H3.
What are the key properties of ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 3.83, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 143079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).