(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate

C20H23N3O3 — CID 18779586

IUPAC(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate
SMILESCC1=C2CC3(C)C(=CCC(OC(=O)n4ccnc4)C3C)C=C2N(C)C1=O
InChIInChI=1S/C20H23N3O3/c1-12-15-10-20(3)13(2)17(26-19(25)23-8-7-21-11-23)6-5-14(20)9-16(15)22(4)18(12)24/h5,7-9,11,13,17H,6,10H2,1-4H3
InChIKeyWWAUWIYPYNZHDB-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.29
Rot. Bonds1

About (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate

(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate (PubChem CID 18779586) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate.

Molecular Properties

Compound Name(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate
PubChem CID18779586
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate
SMILESCC1=C2CC3(C)C(=CCC(OC(=O)n4ccnc4)C3C)C=C2N(C)C1=O
InChIInChI=1S/C20H23N3O3/c1-12-15-10-20(3)13(2)17(26-19(25)23-8-7-21-11-23)6-5-14(20)9-16(15)22(4)18(12)24/h5,7-9,11,13,17H,6,10H2,1-4H3
InChIKeyWWAUWIYPYNZHDB-UHFFFAOYSA-N
XLogP3.29
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 139899492
[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate
CID 57067463
(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one
CID 57323399
(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
CID 145057021
[(3S)-5-oxopyrrolidin-3-yl] imidazole-1-carboxylate
CID 147714646
(4,4-dimethyl-3-propan-2-ylidenecyclohexyl) imidazole-1-carboxylate
CID 145057025
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate
CID 139073897
2-(1,2,2-trimethylcyclopropanecarbonyl)oxyethyl imidazole-1-carboxylate
CID 146209608
[(2S,4aR,6S)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbodithioate
CID 130177849
[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
CID 70237490
O-[(2S,4aR)-6-iodo-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] imidazole-1-carbothioate
CID 167244401
[(2R,5R)-2-ethyl-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl] imidazole-1-carboxylate
CID 157112994

Frequently Asked Questions

What is the IUPAC name of (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate?
The IUPAC name of (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate (CID 18779586) is (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate.
What is the SMILES notation for (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate?
The canonical SMILES for (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate is CC1=C2CC3(C)C(=CCC(OC(=O)n4ccnc4)C3C)C=C2N(C)C1=O.
What is the InChIKey of (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate?
The InChIKey is WWAUWIYPYNZHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-15-10-20(3)13(2)17(26-19(25)23-8-7-21-11-23)6-5-14(20)9-16(15)22(4)18(12)24/h5,7-9,11,13,17H,6,10H2,1-4H3.
What are the key properties of (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate?
(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate is sourced from PubChem (CID 18779586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).