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

C27H32N4OS — CID 57172997

IUPAC3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(Sc2ccc(C)cc2)c2c3c(cccc31)C1=CCCN(C)[C@@H]1C2
InChIInChI=1S/C27H32N4OS/c1-5-30(6-2)27(32)28-31-23-11-7-9-21-20-10-8-16-29(4)24(20)17-22(25(21)23)26(31)33-19-14-12-18(3)13-15-19/h7,9-15,24H,5-6,8,16-17H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyOQMWFSUGNILQSB-XMMPIXPASA-N
MW460.65 g/mol
LogP5.75
Rot. Bonds5

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

3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57172997) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57172997
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC Name3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(Sc2ccc(C)cc2)c2c3c(cccc31)C1=CCCN(C)[C@@H]1C2
InChIInChI=1S/C27H32N4OS/c1-5-30(6-2)27(32)28-31-23-11-7-9-21-20-10-8-16-29(4)24(20)17-22(25(21)23)26(31)33-19-14-12-18(3)13-15-19/h7,9-15,24H,5-6,8,16-17H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyOQMWFSUGNILQSB-XMMPIXPASA-N
XLogP5.75
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea;(Z)-but-2-enedioic acid
CID 70042461
3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57308945
3-[(6aR)-5-methyl-7-propyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylthiourea
CID 57019490
3-[(6aR)-7-cyclopropyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56978856
3-[(6aR)-7-propan-2-yl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57116316
CID 168945046
CID 168945046
3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 42630751
methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
CID 70395871
(5R)-N-ethyl-12-formyl-7-methyl-N-propyl-7,12-diazatetracyclo[8.6.1.02,8.013,17]heptadeca-1(17),2,10,13,15-pentaene-5-carboxamide
CID 170763728

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 57172997) is 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)Nn1c(Sc2ccc(C)cc2)c2c3c(cccc31)C1=CCCN(C)[C@@H]1C2.
What is the InChIKey of 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is OQMWFSUGNILQSB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N4OS/c1-5-30(6-2)27(32)28-31-23-11-7-9-21-20-10-8-16-29(4)24(20)17-22(25(21)23)26(31)33-19-14-12-18(3)13-15-19/h7,9-15,24H,5-6,8,16-17H2,1-4H3,(H,28,32)/t24-/m1/s1.
What are the key properties of 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 460.65 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-7-methyl-5-(4-methylphenyl)sulfanyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57172997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).