1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea

C20H28N4O — CID 5406

IUPAC1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea
SMILESCCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIInChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)
InChIKeyJOAHPSVPXZTVEP-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.93
Rot. Bonds3

About 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea

1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea (PubChem CID 5406) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea
PubChem CID5406
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea
SMILESCCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIInChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)
InChIKeyJOAHPSVPXZTVEP-UHFFFAOYSA-N
XLogP2.93
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea?
The IUPAC name of 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea (CID 5406) is 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea.
What is the SMILES notation for 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea?
The canonical SMILES for 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea is CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1.
What is the InChIKey of 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea?
The InChIKey is JOAHPSVPXZTVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25).
What are the key properties of 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea?
1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea has a molecular weight of 340.47 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)urea is sourced from PubChem (CID 5406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).