3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C19H23BrN4O — CID 154521131

IUPAC3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2NC1
InChIInChI=1S/C19H23BrN4O/c1-3-24(4-2)19(25)22-11-8-13-12-6-5-7-15-17(12)14(18(20)23-15)9-16(13)21-10-11/h5-8,11,16,21,23H,3-4,9-10H2,1-2H3,(H,22,25)/t11-,16+/m0/s1
InChIKeySSVMJGRIHRCOIX-MEDUHNTESA-N
MW403.32 g/mol
LogP3.26
Rot. Bonds3

About 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 154521131) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID154521131
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2NC1
InChIInChI=1S/C19H23BrN4O/c1-3-24(4-2)19(25)22-11-8-13-12-6-5-7-15-17(12)14(18(20)23-15)9-16(13)21-10-11/h5-8,11,16,21,23H,3-4,9-10H2,1-2H3,(H,22,25)/t11-,16+/m0/s1
InChIKeySSVMJGRIHRCOIX-MEDUHNTESA-N
XLogP3.26
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 154521131) is 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2NC1.
What is the InChIKey of 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is SSVMJGRIHRCOIX-MEDUHNTESA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-3-24(4-2)19(25)22-11-8-13-12-6-5-7-15-17(12)14(18(20)23-15)9-16(13)21-10-11/h5-8,11,16,21,23H,3-4,9-10H2,1-2H3,(H,22,25)/t11-,16+/m0/s1.
What are the key properties of 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 403.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 154521131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).