1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

C22H26N4OS — CID 88654900

IUPAC1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C[C@H](CN2CC(=O)N(C)C2=S)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H26N4OS/c1-3-7-25-11-14(12-26-13-20(27)24(2)22(26)28)8-17-16-5-4-6-18-21(16)15(10-23-18)9-19(17)25/h3-6,10,14,17,19,23H,1,7-9,11-13H2,2H3/t14-,17?,19-/m1/s1
InChIKeyOTAWFGVJFXEUKO-LJMFKLJISA-N
MW394.54 g/mol
LogP2.74
Rot. Bonds4

About 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 88654900) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID88654900
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C[C@H](CN2CC(=O)N(C)C2=S)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H26N4OS/c1-3-7-25-11-14(12-26-13-20(27)24(2)22(26)28)8-17-16-5-4-6-18-21(16)15(10-23-18)9-19(17)25/h3-6,10,14,17,19,23H,1,7-9,11-13H2,2H3/t14-,17?,19-/m1/s1
InChIKeyOTAWFGVJFXEUKO-LJMFKLJISA-N
XLogP2.74
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

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Related Compounds

1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one
CID 88660348
2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 145453287
(6aR,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57002395
4-[[(6aR,9S,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione
CID 11794185
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 10927015
4-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1-aminopiperazine-2,6-dione
CID 70418798
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
4-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1-phenylpiperazine-2,6-dione
CID 10764993
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117
(6aR,10aR)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57108510
tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)
CID 159766497

Frequently Asked Questions

What is the IUPAC name of 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 88654900) is 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is C=CCN1C[C@H](CN2CC(=O)N(C)C2=S)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OTAWFGVJFXEUKO-LJMFKLJISA-N. The full InChI is InChI=1S/C22H26N4OS/c1-3-7-25-11-14(12-26-13-20(27)24(2)22(26)28)8-17-16-5-4-6-18-21(16)15(10-23-18)9-19(17)25/h3-6,10,14,17,19,23H,1,7-9,11-13H2,2H3/t14-,17?,19-/m1/s1.
What are the key properties of 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 394.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 88654900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).