1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

C30H27N3O2 — CID 161366366

IUPAC1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H20N2O2.C8H7N/c1-6-8-22-9-7-17-20(2,3)19(26)15(24-5)12-21(17,4)18(22)10-16(25)14(11-22)13-23;1-2-4-8-7(3-1)5-6-9-8/h10-12,17H,7,9H2,1-4H3;1-6,9H
InChIKeyVPWDAAIDKCUQSG-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.95
Rot. Bonds

About 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (PubChem CID 161366366) has the molecular formula C30H27N3O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
PubChem CID161366366
Molecular FormulaC30H27N3O2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC Name1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
SMILES[C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H20N2O2.C8H7N/c1-6-8-22-9-7-17-20(2,3)19(26)15(24-5)12-21(17,4)18(22)10-16(25)14(11-22)13-23;1-2-4-8-7(3-1)5-6-9-8/h10-12,17H,7,9H2,1-4H3;1-6,9H
InChIKeyVPWDAAIDKCUQSG-UHFFFAOYSA-N
XLogP5.95
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 159788955
(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301093
(4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301062
3,7-diisocyano-1,1,4a-trimethyl-8a-(2-trimethylsilylethynyl)-10,10a-dihydro-9H-phenanthrene-2,6-dione
CID 24989260
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
4b,8,8-trimethyl-3,7-dioxo-10a-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile;ethene
CID 143680991
(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
(4aR,8aS,10aR)-3-isocyano-1,1,4a,7,8a-pentamethyl-10,10a-dihydro-9H-phenanthrene-2,6-dione;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carboxamide
CID 161442684
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 160597447
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
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
(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 160794498

Frequently Asked Questions

What is the IUPAC name of 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The IUPAC name of 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (CID 161366366) is 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.
What is the SMILES notation for 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The canonical SMILES for 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is [C-]#[N+]C1=CC2(C)C3=CC(=O)C(C#N)=CC3(C#CC)CCC2C(C)(C)C1=O.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
The InChIKey is VPWDAAIDKCUQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2.C8H7N/c1-6-8-22-9-7-17-20(2,3)19(26)15(24-5)12-21(17,4)18(22)10-16(25)14(11-22)13-23;1-2-4-8-7(3-1)5-6-9-8/h10-12,17H,7,9H2,1-4H3;1-6,9H.
What are the key properties of 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?
1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile has a molecular weight of 461.57 g/mol, XLogP of 5.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is sourced from PubChem (CID 161366366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).