3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C23H34N4OS — CID 67938203

IUPAC3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cc(SC)cc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C23H34N4OS/c1-5-8-27-14-16(25-23(28)26(6-2)7-3)10-18-19-11-17(29-4)12-20-22(19)15(13-24-20)9-21(18)27/h11-13,16,18,21,24H,5-10,14H2,1-4H3,(H,25,28)/t16-,18?,21+/m0/s1
InChIKeyBNRWFOBDZDHYCM-QSCSDJCXSA-N
MW414.62 g/mol
LogP4.43
Rot. Bonds6

About 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 67938203) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID67938203
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cc(SC)cc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C23H34N4OS/c1-5-8-27-14-16(25-23(28)26(6-2)7-3)10-18-19-11-17(29-4)12-20-22(19)15(13-24-20)9-21(18)27/h11-13,16,18,21,24H,5-10,14H2,1-4H3,(H,25,28)/t16-,18?,21+/m0/s1
InChIKeyBNRWFOBDZDHYCM-QSCSDJCXSA-N
XLogP4.43
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea with MolForge

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Related Compounds

3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70409614
3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70409605
3-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 57130390
3-[(6aR,9S,10aR)-2-acetyl-5-bromo-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 67788597
3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70049808
3-[(6aR,9S)-5-chloro-2-(1-hydroxyethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 67788360
3-[(6aR,9S,10aR)-5-propan-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723166
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline;3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70480193
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 13477284
3-[(6aR,9S,10aR)-3-acetyl-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 86748587
(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57273509
(6aR,9S,10aR)-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 96895174

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 67938203) is 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCCN1C[C@@H](NC(=O)N(CC)CC)CC2c3cc(SC)cc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is BNRWFOBDZDHYCM-QSCSDJCXSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-5-8-27-14-16(25-23(28)26(6-2)7-3)10-18-19-11-17(29-4)12-20-22(19)15(13-24-20)9-21(18)27/h11-13,16,18,21,24H,5-10,14H2,1-4H3,(H,25,28)/t16-,18?,21+/m0/s1.
What are the key properties of 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 414.62 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-2-methylsulfanyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 67938203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).