2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol

C24H26N2O2S — CID 54340649

IUPAC2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol
SMILESOCc1cccc2[nH]cc(CCCSN3CCC4=C(C3)C(O)c3ccccc34)c12
InChIInChI=1S/C24H26N2O2S/c27-15-17-5-3-9-22-23(17)16(13-25-22)6-4-12-29-26-11-10-19-18-7-1-2-8-20(18)24(28)21(19)14-26/h1-3,5,7-9,13,24-25,27-28H,4,6,10-12,14-15H2
InChIKeyTYRVUSKDDGWTLE-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.45
Rot. Bonds6

About 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol

2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol (PubChem CID 54340649) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol.

Molecular Properties

Compound Name2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol
PubChem CID54340649
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol
SMILESOCc1cccc2[nH]cc(CCCSN3CCC4=C(C3)C(O)c3ccccc34)c12
InChIInChI=1S/C24H26N2O2S/c27-15-17-5-3-9-22-23(17)16(13-25-22)6-4-12-29-26-11-10-19-18-7-1-2-8-20(18)24(28)21(19)14-26/h1-3,5,7-9,13,24-25,27-28H,4,6,10-12,14-15H2
InChIKeyTYRVUSKDDGWTLE-UHFFFAOYSA-N
XLogP4.45
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
CID 21243240
2-[4-[7-(hydroxymethyl)-1H-indol-3-yl]butyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol
CID 21243324
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol
CID 19786779
3-(3-bromo-1H-indol-4-yl)propan-1-ol
CID 117388096
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methyl-1H-indol-3-yl)ethyl]urea
CID 111435148
3-[4-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
CID 21243262
2-[4-(1H-indol-3-yl)butyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine 9,9-dioxide
CID 21243271
[3-[2-(2,4,5,6-tetrahydro-1H-benzo[f]isoquinolin-3-yl)ethylsulfanylmethyl]-1H-indol-7-yl]methanol
CID 21243238
3-[2-(azetidin-1-yl)ethyl]-1H-indol-4-ol
CID 166629733
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
[3-(piperidin-1-ylmethyl)-1H-indol-4-yl]methanamine
CID 117171053

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol?
The IUPAC name of 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol (CID 54340649) is 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol.
What is the SMILES notation for 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol?
The canonical SMILES for 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol is OCc1cccc2[nH]cc(CCCSN3CCC4=C(C3)C(O)c3ccccc34)c12.
What is the InChIKey of 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol?
The InChIKey is TYRVUSKDDGWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-15-17-5-3-9-22-23(17)16(13-25-22)6-4-12-29-26-11-10-19-18-7-1-2-8-20(18)24(28)21(19)14-26/h1-3,5,7-9,13,24-25,27-28H,4,6,10-12,14-15H2.
What are the key properties of 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol?
2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol has a molecular weight of 406.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(hydroxymethyl)-1H-indol-3-yl]propylsulfanyl]-1,3,4,9-tetrahydroindeno[2,3-c]pyridin-9-ol is sourced from PubChem (CID 54340649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).