3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C20H29ClN4O — CID 131716093

IUPAC3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cc(Cl)cc4c3C(CN4)C[C@H]2N(C)C1
InChIInChI=1S/C20H29ClN4O/c1-4-25(5-2)20(26)23-14-9-15-16-7-13(21)8-17-19(16)12(10-22-17)6-18(15)24(3)11-14/h7-8,12,14-15,18,22H,4-6,9-11H2,1-3H3,(H,23,26)/t12?,14-,15+,18+/m0/s1
InChIKeyWNUFBLWWDLNLJL-UIRRPCRCSA-N
MW376.93 g/mol
LogP3.46
Rot. Bonds3

About 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 131716093) has the molecular formula C20H29ClN4O and a molecular weight of 376.93 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID131716093
Molecular FormulaC20H29ClN4O
Molecular Weight376.93 g/mol
Exact Mass376.20
IUPAC Name3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cc(Cl)cc4c3C(CN4)C[C@H]2N(C)C1
InChIInChI=1S/C20H29ClN4O/c1-4-25(5-2)20(26)23-14-9-15-16-7-13(21)8-17-19(16)12(10-22-17)6-18(15)24(3)11-14/h7-8,12,14-15,18,22H,4-6,9-11H2,1-3H3,(H,23,26)/t12?,14-,15+,18+/m0/s1
InChIKeyWNUFBLWWDLNLJL-UIRRPCRCSA-N
XLogP3.46
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 131716093) is 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cc(Cl)cc4c3C(CN4)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is WNUFBLWWDLNLJL-UIRRPCRCSA-N. The full InChI is InChI=1S/C20H29ClN4O/c1-4-25(5-2)20(26)23-14-9-15-16-7-13(21)8-17-19(16)12(10-22-17)6-18(15)24(3)11-14/h7-8,12,14-15,18,22H,4-6,9-11H2,1-3H3,(H,23,26)/t12?,14-,15+,18+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 376.93 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-2-chloro-7-methyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 131716093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).