8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

C28H26N2O2 — CID 24956905

IUPAC8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C#Cc3ccc4cc[nH]c4c3)CCC12
InChIInChI=1S/C28H26N2O2/c1-26(2)23-8-12-28(10-6-18-4-5-19-9-13-30-22(19)14-18)11-7-21(31)15-24(28)27(23,3)16-20(17-29)25(26)32/h4-5,9,13-16,23,30H,7-8,11-12H2,1-3H3
InChIKeyUSYPBQZXFHWDRL-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.27
Rot. Bonds

About 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (PubChem CID 24956905) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
PubChem CID24956905
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C#Cc3ccc4cc[nH]c4c3)CCC12
InChIInChI=1S/C28H26N2O2/c1-26(2)23-8-12-28(10-6-18-4-5-19-9-13-30-22(19)14-18)11-7-21(31)15-24(28)27(23,3)16-20(17-29)25(26)32/h4-5,9,13-16,23,30H,7-8,11-12H2,1-3H3
InChIKeyUSYPBQZXFHWDRL-UHFFFAOYSA-N
XLogP5.27
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 24951549
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 161366366
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
4b,8,8-trimethyl-3,7-dioxo-10a-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile;ethene
CID 143680991
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 70671829
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 67990399
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573

Frequently Asked Questions

What is the IUPAC name of 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The IUPAC name of 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (CID 24956905) is 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.
What is the SMILES notation for 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The canonical SMILES for 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is CC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C#Cc3ccc4cc[nH]c4c3)CCC12.
What is the InChIKey of 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The InChIKey is USYPBQZXFHWDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-26(2)23-8-12-28(10-6-18-4-5-19-9-13-30-22(19)14-18)11-7-21(31)15-24(28)27(23,3)16-20(17-29)25(26)32/h4-5,9,13-16,23,30H,7-8,11-12H2,1-3H3.
What are the key properties of 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile has a molecular weight of 422.53 g/mol, XLogP of 5.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 24956905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).