3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide

C23H25N3O2S — CID 57168776

IUPAC3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(CSCCN3CC=C(c4cccc(O)c4)CC3)c2c1
InChIInChI=1S/C23H25N3O2S/c24-23(28)18-4-5-22-21(13-18)19(14-25-22)15-29-11-10-26-8-6-16(7-9-26)17-2-1-3-20(27)12-17/h1-6,12-14,25,27H,7-11,15H2,(H2,24,28)
InChIKeyZBOQCRXQQRJLOU-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.99
Rot. Bonds7

About 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide

3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide (PubChem CID 57168776) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
PubChem CID57168776
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(CSCCN3CC=C(c4cccc(O)c4)CC3)c2c1
InChIInChI=1S/C23H25N3O2S/c24-23(28)18-4-5-22-21(13-18)19(14-25-22)15-29-11-10-26-8-6-16(7-9-26)17-2-1-3-20(27)12-17/h1-6,12-14,25,27H,7-11,15H2,(H2,24,28)
InChIKeyZBOQCRXQQRJLOU-UHFFFAOYSA-N
XLogP3.99
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
CID 21469442
2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 57320278
methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
CID 67883073
5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole
CID 57090022
3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole
CID 57241611
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883250
2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate
CID 70364316
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1H-indol-6-ol
CID 70483927
[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl] N-(2-hydroxyethyl)carbamate
CID 70364403
3-(2-amino-1,1,2,2-tetratritioethyl)-1H-indole-5-carboxamide
CID 53324620

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide (CID 57168776) is 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide is NC(=O)c1ccc2[nH]cc(CSCCN3CC=C(c4cccc(O)c4)CC3)c2c1.
What is the InChIKey of 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide?
The InChIKey is ZBOQCRXQQRJLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c24-23(28)18-4-5-22-21(13-18)19(14-25-22)15-29-11-10-26-8-6-16(7-9-26)17-2-1-3-20(27)12-17/h1-6,12-14,25,27H,7-11,15H2,(H2,24,28).
What are the key properties of 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide?
3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 57168776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).