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

C19H23Br2N3O — CID 70041375

IUPAC2-[(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
SMILESCCN1C[C@H](CC(N)=O)CC2c3cc(Br)c(Br)c4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C19H23Br2N3O/c1-3-24-8-10(5-16(22)25)4-12-13-6-14(20)18(21)19-17(13)11(7-15(12)24)9(2)23-19/h6,10,12,15,23H,3-5,7-8H2,1-2H3,(H2,22,25)/t10-,12?,15+/m0/s1
InChIKeyINOZMAYVCNFPKC-PJRDJYAKSA-N
MW469.22 g/mol
LogP4.23
Rot. Bonds3

About 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

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 (PubChem CID 70041375) has the molecular formula C19H23Br2N3O and a molecular weight of 469.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70041375
Molecular FormulaC19H23Br2N3O
Molecular Weight469.22 g/mol
Exact Mass467.02
IUPAC Name2-[(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
SMILESCCN1C[C@H](CC(N)=O)CC2c3cc(Br)c(Br)c4[nH]c(C)c(c34)C[C@H]21
InChIInChI=1S/C19H23Br2N3O/c1-3-24-8-10(5-16(22)25)4-12-13-6-14(20)18(21)19-17(13)11(7-15(12)24)9(2)23-19/h6,10,12,15,23H,3-5,7-8H2,1-2H3,(H2,22,25)/t10-,12?,15+/m0/s1
InChIKeyINOZMAYVCNFPKC-PJRDJYAKSA-N
XLogP4.23
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.22
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
(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
methyl (6aR,9S)-7-ethyl-5-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57121188
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,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
(6aR,9R)-9-(methoxymethyl)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 18652439
3-[(6aR,9S,10aR)-3-acetyl-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 86748587
3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
CID 3068055
3-[(6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70049808
[(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,9S,10aR)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 14277600
N-(5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-2-ethyl-2-methylbutanamide
CID 14369085

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C[C@H](CC(N)=O)CC2c3cc(Br)c(Br)c4[nH]c(C)c(c34)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is INOZMAYVCNFPKC-PJRDJYAKSA-N. The full InChI is InChI=1S/C19H23Br2N3O/c1-3-24-8-10(5-16(22)25)4-12-13-6-14(20)18(21)19-17(13)11(7-15(12)24)9(2)23-19/h6,10,12,15,23H,3-5,7-8H2,1-2H3,(H2,22,25)/t10-,12?,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.22 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70041375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).