2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol

C24H34N2O2S — CID 57261851

IUPAC2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol
SMILESOCc1ccc2[nH]cc(CSCCN3CCC4C(C3)C(O)C3CCCCC34)c2c1
InChIInChI=1S/C24H34N2O2S/c27-14-16-5-6-23-21(11-16)17(12-25-23)15-29-10-9-26-8-7-19-18-3-1-2-4-20(18)24(28)22(19)13-26/h5-6,11-12,18-20,22,24-25,27-28H,1-4,7-10,13-15H2
InChIKeyOEOZWKXGVCEPDS-UHFFFAOYSA-N
MW414.62 g/mol
LogP4.01
Rot. Bonds6

About 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol

2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol (PubChem CID 57261851) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol.

Molecular Properties

Compound Name2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol
PubChem CID57261851
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Name2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol
SMILESOCc1ccc2[nH]cc(CSCCN3CCC4C(C3)C(O)C3CCCCC34)c2c1
InChIInChI=1S/C24H34N2O2S/c27-14-16-5-6-23-21(11-16)17(12-25-23)15-29-10-9-26-8-7-19-18-3-1-2-4-20(18)24(28)22(19)13-26/h5-6,11-12,18-20,22,24-25,27-28H,1-4,7-10,13-15H2
InChIKeyOEOZWKXGVCEPDS-UHFFFAOYSA-N
XLogP4.01
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol with MolForge

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Related Compounds

3-[4-(9-hydroxy-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 57109142
2-[5-(hydroxymethyl)-1H-indol-3-yl]ethanol
CID 118042200
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate
CID 88606997
[3-[2-[4-(1H-pyrrol-3-yl)piperazin-1-yl]ethyl]-1H-indol-5-yl]methanol
CID 141011218
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
CID 70412478
5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole
CID 57090022
3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
CID 57168776
3-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-methylsulfanyl-1H-indole
CID 176862227
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-3-carbonitrile
CID 170040522
2-[(5-fluoro-1H-indol-3-yl)methyl]cyclohexan-1-one
CID 84631904
2-methyl-5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]pentan-2-ol
CID 22870340

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol?
The IUPAC name of 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol (CID 57261851) is 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol.
What is the SMILES notation for 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol?
The canonical SMILES for 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol is OCc1ccc2[nH]cc(CSCCN3CCC4C(C3)C(O)C3CCCCC34)c2c1.
What is the InChIKey of 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol?
The InChIKey is OEOZWKXGVCEPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2S/c27-14-16-5-6-23-21(11-16)17(12-25-23)15-29-10-9-26-8-7-19-18-3-1-2-4-20(18)24(28)22(19)13-26/h5-6,11-12,18-20,22,24-25,27-28H,1-4,7-10,13-15H2.
What are the key properties of 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol?
2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol has a molecular weight of 414.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(hydroxymethyl)-1H-indol-3-yl]methylsulfanyl]ethyl]-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-9-ol is sourced from PubChem (CID 57261851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).