1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate

C24H29BrClN3O3 — CID 169001380

IUPAC1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)Cl)C[C@@]2(C)N(C)C1
InChIInChI=1S/C24H29BrClN3O3/c1-6-28(7-2)22(30)15-11-18-16-9-8-10-19-20(16)17(12-24(18,4)27(5)13-15)21(25)29(19)23(31)32-14(3)26/h8-11,14-15H,6-7,12-13H2,1-5H3/t14?,15-,24-/m1/s1
InChIKeyGPWDVTRZCDHUJC-ODZHLQHKSA-N
MW522.87 g/mol
LogP5.10
Rot. Bonds4

About 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate

1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate (PubChem CID 169001380) has the molecular formula C24H29BrClN3O3 and a molecular weight of 522.87 g/mol. Its IUPAC name is 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate.

Molecular Properties

Compound Name1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate
PubChem CID169001380
Molecular FormulaC24H29BrClN3O3
Molecular Weight522.87 g/mol
Exact Mass521.11
IUPAC Name1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)Cl)C[C@@]2(C)N(C)C1
InChIInChI=1S/C24H29BrClN3O3/c1-6-28(7-2)22(30)15-11-18-16-9-8-10-19-20(16)17(12-24(18,4)27(5)13-15)21(25)29(19)23(31)32-14(3)26/h8-11,14-15H,6-7,12-13H2,1-5H3/t14?,15-,24-/m1/s1
InChIKeyGPWDVTRZCDHUJC-ODZHLQHKSA-N
XLogP5.10
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.87
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001469
[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001468
1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001480
(6aR,9R)-4-[(Z)-2-amino-3-(ethylperoxyamino)prop-2-enyl]-N,N-diethyl-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxamide;ethane
CID 170970436
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001379
4-(2-aminopropanoyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001472
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
(6aR,9R)-4-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
CID 169001426
(9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172577857
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499
(9R)-N-butan-2-yl-5-fluoro-6a,7-dimethyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 171536881

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate?
The IUPAC name of 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate (CID 169001380) is 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate.
What is the SMILES notation for 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate?
The canonical SMILES for 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)Cl)C[C@@]2(C)N(C)C1.
What is the InChIKey of 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate?
The InChIKey is GPWDVTRZCDHUJC-ODZHLQHKSA-N. The full InChI is InChI=1S/C24H29BrClN3O3/c1-6-28(7-2)22(30)15-11-18-16-9-8-10-19-20(16)17(12-24(18,4)27(5)13-15)21(25)29(19)23(31)32-14(3)26/h8-11,14-15H,6-7,12-13H2,1-5H3/t14?,15-,24-/m1/s1.
What are the key properties of 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate?
1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate has a molecular weight of 522.87 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate is sourced from PubChem (CID 169001380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).