(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one

C25H23NO — CID 53377355

IUPAC(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCn1cc(C2=C(c3ccccc3)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c2ccccc21
InChIInChI=1S/C25H23NO/c1-26-14-19(18-9-5-6-10-20(18)26)24-21(15-7-3-2-4-8-15)22-16-11-12-17(13-16)23(22)25(24)27/h2-10,14,16-17,22-23H,11-13H2,1H3/t16-,17+,22-,23-/m0/s1
InChIKeyHYPDVRGDIKMDSS-TXKCWOHGSA-N
MW353.47 g/mol
LogP5.33
Rot. Bonds2

About (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 53377355) has the molecular formula C25H23NO and a molecular weight of 353.47 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID53377355
Molecular FormulaC25H23NO
Molecular Weight353.47 g/mol
Exact Mass353.18
IUPAC Name(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCn1cc(C2=C(c3ccccc3)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c2ccccc21
InChIInChI=1S/C25H23NO/c1-26-14-19(18-9-5-6-10-20(18)26)24-21(15-7-3-2-4-8-15)22-16-11-12-17(13-16)23(22)25(24)27/h2-10,14,16-17,22-23H,11-13H2,1H3/t16-,17+,22-,23-/m0/s1
InChIKeyHYPDVRGDIKMDSS-TXKCWOHGSA-N
XLogP5.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72800982
4-(1-methylindol-3-yl)-3-phenyl-1,2-dihydropyrrol-5-one
CID 134136349
3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene
CID 85345194
3,4-bis(1-methylindol-3-yl)furan-2,5-dione
CID 14525661
1-methyl-3-(4-methylphenyl)indole
CID 58931542
4-(3-methylcyclohexa-2,4-dien-1-yl)-5-methylidene-3-(1-methylindol-3-yl)pyrrol-2-one
CID 123477643
8-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-13-carbaldehyde
CID 19095937
1-methyl-3-(1-methylindol-3-yl)-4-(2-phenylethylamino)pyrrole-2,5-dione
CID 155523792
2-(1-methylindol-3-yl)aniline
CID 138983733
3-(1-methylindol-2-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327659
1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indole
CID 141098979
3-indol-1-yl-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327660

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one (CID 53377355) is (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one is Cn1cc(C2=C(c3ccccc3)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c2ccccc21.
What is the InChIKey of (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is HYPDVRGDIKMDSS-TXKCWOHGSA-N. The full InChI is InChI=1S/C25H23NO/c1-26-14-19(18-9-5-6-10-20(18)26)24-21(15-7-3-2-4-8-15)22-16-11-12-17(13-16)23(22)25(24)27/h2-10,14,16-17,22-23H,11-13H2,1H3/t16-,17+,22-,23-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 353.47 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 53377355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).