2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide

C21H28BrN3O — CID 70044322

IUPAC2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
SMILESCCCN1C[C@H](CC(N)=O)CC2c3cc(Br)cc4[nH]c(CC)c(c34)C[C@H]21
InChIInChI=1S/C21H28BrN3O/c1-3-5-25-11-12(7-20(23)26)6-14-15-8-13(22)9-18-21(15)16(10-19(14)25)17(4-2)24-18/h8-9,12,14,19,24H,3-7,10-11H2,1-2H3,(H2,23,26)/t12-,14?,19+/m0/s1
InChIKeyBVQMNYDDELSKAZ-BOKJEVAUSA-N
MW418.38 g/mol
LogP4.11
Rot. Bonds5

About 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide

2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide (PubChem CID 70044322) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide.

Molecular Properties

Compound Name2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
PubChem CID70044322
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
SMILESCCCN1C[C@H](CC(N)=O)CC2c3cc(Br)cc4[nH]c(CC)c(c34)C[C@H]21
InChIInChI=1S/C21H28BrN3O/c1-3-5-25-11-12(7-20(23)26)6-14-15-8-13(22)9-18-21(15)16(10-19(14)25)17(4-2)24-18/h8-9,12,14,19,24H,3-7,10-11H2,1-2H3,(H2,23,26)/t12-,14?,19+/m0/s1
InChIKeyBVQMNYDDELSKAZ-BOKJEVAUSA-N
XLogP4.11
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 15096709
N-[(6aR,9S,10aR)-2-bromo-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]formamide
CID 15096690
N-[(6aR,9R,10aR)-2-bromo-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096711
N-[(6aR,9R,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096714
2-[(6aR,9S)-2,3-dibromo-7-ethyl-5-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 70041375
[(6aR,9R,10aR)-5-prop-1-en-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
CID 67885554
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-5-ethyl-N-(ethylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67885366
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
methyl (6aR,9R,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 67885467
(6aR,9S,10aR)-5-(morpholin-4-ylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 15069961
(6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70042033
3-[(6aR,9S,10aR)-7-(cyclopropylmethyl)-5-ethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14723142

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
The IUPAC name of 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide (CID 70044322) is 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide.
What is the SMILES notation for 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
The canonical SMILES for 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide is CCCN1C[C@H](CC(N)=O)CC2c3cc(Br)cc4[nH]c(CC)c(c34)C[C@H]21.
What is the InChIKey of 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
The InChIKey is BVQMNYDDELSKAZ-BOKJEVAUSA-N. The full InChI is InChI=1S/C21H28BrN3O/c1-3-5-25-11-12(7-20(23)26)6-14-15-8-13(22)9-18-21(15)16(10-19(14)25)17(4-2)24-18/h8-9,12,14,19,24H,3-7,10-11H2,1-2H3,(H2,23,26)/t12-,14?,19+/m0/s1.
What are the key properties of 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide has a molecular weight of 418.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide is sourced from PubChem (CID 70044322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).