3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C22H27N5OS — CID 57308945

IUPAC3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(CSC)c2c3c(cccc31)C1=CCCN(C#N)[C@@H]1C2
InChIInChI=1S/C22H27N5OS/c1-4-25(5-2)22(28)24-27-18-10-6-8-16-15-9-7-11-26(14-23)19(15)12-17(21(16)18)20(27)13-29-3/h6,8-10,19H,4-5,7,11-13H2,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyODDVAIZTCMCDJD-LJQANCHMSA-N
MW409.56 g/mol
LogP4.00
Rot. Bonds5

About 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57308945) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57308945
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(CSC)c2c3c(cccc31)C1=CCCN(C#N)[C@@H]1C2
InChIInChI=1S/C22H27N5OS/c1-4-25(5-2)22(28)24-27-18-10-6-8-16-15-9-7-11-26(14-23)19(15)12-17(21(16)18)20(27)13-29-3/h6,8-10,19H,4-5,7,11-13H2,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyODDVAIZTCMCDJD-LJQANCHMSA-N
XLogP4.00
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[(6aR)-5-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 70395374
3-[(6aR)-7-methyl-5-trimethylsilyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57005445
3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57172997
3-[(6aR)-7-methyl-5-(2-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 70388289
3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57116316
3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 15067664
3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56978856
3-[(6aR)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid
CID 70042461
3-[(6aR,10aR)-7-(cyclopropylmethyl)-5-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57145364
(6aR)-7-cyano-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carbohydrazide
CID 88630902
3-[(6aR)-5-methyl-7-propyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
CID 57019490
3-[(6aR,10aR)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 57308945) is 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)Nn1c(CSC)c2c3c(cccc31)C1=CCCN(C#N)[C@@H]1C2.
What is the InChIKey of 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is ODDVAIZTCMCDJD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-4-25(5-2)22(28)24-27-18-10-6-8-16-15-9-7-11-26(14-23)19(15)12-17(21(16)18)20(27)13-29-3/h6,8-10,19H,4-5,7,11-13H2,1-3H3,(H,24,28)/t19-/m1/s1.
What are the key properties of 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 409.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57308945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).