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

C24H33BrN4O2 — CID 67788597

IUPAC3-[(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
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)C[C@@H]2c3cc(C(C)=O)cc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C24H33BrN4O2/c1-5-8-29-13-16(26-24(31)28(6-2)7-3)11-17-18-9-15(14(4)30)10-20-22(18)19(12-21(17)29)23(25)27-20/h9-10,16-17,21,27H,5-8,11-13H2,1-4H3,(H,26,31)/t16-,17+,21+/m0/s1
InChIKeyWWIAUQRNCQWJGD-CSODHUTKSA-N
MW489.46 g/mol
LogP4.68
Rot. Bonds6

About 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

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 (PubChem CID 67788597) has the molecular formula C24H33BrN4O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID67788597
Molecular FormulaC24H33BrN4O2
Molecular Weight489.46 g/mol
Exact Mass488.18
IUPAC Name3-[(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
SMILESCCCN1C[C@@H](NC(=O)N(CC)CC)C[C@@H]2c3cc(C(C)=O)cc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C24H33BrN4O2/c1-5-8-29-13-16(26-24(31)28(6-2)7-3)11-17-18-9-15(14(4)30)10-20-22(18)19(12-21(17)29)23(25)27-20/h9-10,16-17,21,27H,5-8,11-13H2,1-4H3,(H,26,31)/t16-,17+,21+/m0/s1
InChIKeyWWIAUQRNCQWJGD-CSODHUTKSA-N
XLogP4.68
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C[C@@H](NC(=O)N(CC)CC)C[C@@H]2c3cc(C(C)=O)cc4[nH]c(Br)c(c34)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is WWIAUQRNCQWJGD-CSODHUTKSA-N. The full InChI is InChI=1S/C24H33BrN4O2/c1-5-8-29-13-16(26-24(31)28(6-2)7-3)11-17-18-9-15(14(4)30)10-20-22(18)19(12-21(17)29)23(25)27-20/h9-10,16-17,21,27H,5-8,11-13H2,1-4H3,(H,26,31)/t16-,17+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.46 g/mol, XLogP of 4.68, 6 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-acetyl-5-bromo-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 67788597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).