3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol

C23H33NO — CID 46831720

IUPAC3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C23H33NO/c1-16(2)19-12-11-17(3)23(4,21(19)9-7-13-25)14-18-15-24-22-10-6-5-8-20(18)22/h5-6,8,10,15,17,21,24-25H,7,9,11-14H2,1-4H3/t17-,21-,23-/m1/s1
InChIKeyXKDCSKJZLVZVRD-ODOSVJCGSA-N
MW339.52 g/mol
LogP5.87
Rot. Bonds5

About 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol

3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol (PubChem CID 46831720) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol
PubChem CID46831720
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCCO
InChIInChI=1S/C23H33NO/c1-16(2)19-12-11-17(3)23(4,21(19)9-7-13-25)14-18-15-24-22-10-6-5-8-20(18)22/h5-6,8,10,15,17,21,24-25H,7,9,11-14H2,1-4H3/t17-,21-,23-/m1/s1
InChIKeyXKDCSKJZLVZVRD-ODOSVJCGSA-N
XLogP5.87
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
CID 163031641
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
[1-(1H-indol-3-ylmethylamino)-4-methylcyclohexyl]methanol
CID 62553319
(2S,3R,4S,5R)-2-(1H-indol-3-ylmethyl)oxane-2,3,4,5-tetrol
CID 91122601
2-(1H-indol-3-yl)ethanol;nitrous acid
CID 162624024
2-(1H-indol-3-yl)-N-(3-methoxycyclobutyl)acetamide
CID 104578428
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
N-(1H-indol-3-ylmethyl)-2,2-dimethylcyclopropan-1-amine
CID 61221927
5-[2-(1H-indol-3-yl)ethylamino]pentan-1-ol
CID 82118518
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol?
The IUPAC name of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol (CID 46831720) is 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol.
What is the SMILES notation for 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol?
The canonical SMILES for 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol is CC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCCO.
What is the InChIKey of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol?
The InChIKey is XKDCSKJZLVZVRD-ODOSVJCGSA-N. The full InChI is InChI=1S/C23H33NO/c1-16(2)19-12-11-17(3)23(4,21(19)9-7-13-25)14-18-15-24-22-10-6-5-8-20(18)22/h5-6,8,10,15,17,21,24-25H,7,9,11-14H2,1-4H3/t17-,21-,23-/m1/s1.
What are the key properties of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol?
3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol has a molecular weight of 339.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol is sourced from PubChem (CID 46831720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).