[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate

C22H29BrN4O2 — CID 88784199

IUPAC[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate
SMILESCN1CCN(C(OC=O)C2C[C@H]3c4cccc5[nH]c(Br)c(c45)C[C@@H]3N(C)C2)CC1
InChIInChI=1S/C22H29BrN4O2/c1-25-6-8-27(9-7-25)22(29-13-28)14-10-16-15-4-3-5-18-20(15)17(21(23)24-18)11-19(16)26(2)12-14/h3-5,13-14,16,19,22,24H,6-12H2,1-2H3/t14?,16-,19-,22?/m0/s1
InChIKeyFOYAFZHEACPEQZ-IYXTZDNXSA-N
MW461.40 g/mol
LogP2.64
Rot. Bonds4

About [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate

[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate (PubChem CID 88784199) has the molecular formula C22H29BrN4O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate.

Molecular Properties

Compound Name[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate
PubChem CID88784199
Molecular FormulaC22H29BrN4O2
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate
SMILESCN1CCN(C(OC=O)C2C[C@H]3c4cccc5[nH]c(Br)c(c45)C[C@@H]3N(C)C2)CC1
InChIInChI=1S/C22H29BrN4O2/c1-25-6-8-27(9-7-25)22(29-13-28)14-10-16-15-4-3-5-18-20(15)17(21(23)24-18)11-19(16)26(2)12-14/h3-5,13-14,16,19,22,24H,6-12H2,1-2H3/t14?,16-,19-,22?/m0/s1
InChIKeyFOYAFZHEACPEQZ-IYXTZDNXSA-N
XLogP2.64
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate with MolForge

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Related Compounds

[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azetidine-1-carboxylate
CID 70591508
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
3-(5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 13059859
(6aR,9S,10aR)-9-[(3-benzhydryloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70118006
10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;oxalic acid
CID 70546403
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxylic acid
CID 70526136
(6aR,9S,10aR)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 14277600
(6aR)-9-(bromomethyl)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 54476679
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxamide
CID 70536326
2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
CID 57264883
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
CID 88812486

Frequently Asked Questions

What is the IUPAC name of [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate?
The IUPAC name of [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate (CID 88784199) is [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate.
What is the SMILES notation for [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate?
The canonical SMILES for [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate is CN1CCN(C(OC=O)C2C[C@H]3c4cccc5[nH]c(Br)c(c45)C[C@@H]3N(C)C2)CC1.
What is the InChIKey of [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate?
The InChIKey is FOYAFZHEACPEQZ-IYXTZDNXSA-N. The full InChI is InChI=1S/C22H29BrN4O2/c1-25-6-8-27(9-7-25)22(29-13-28)14-10-16-15-4-3-5-18-20(15)17(21(23)24-18)11-19(16)26(2)12-14/h3-5,13-14,16,19,22,24H,6-12H2,1-2H3/t14?,16-,19-,22?/m0/s1.
What are the key properties of [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate?
[[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate has a molecular weight of 461.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(6aS,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-methylpiperazin-1-yl)methyl] formate is sourced from PubChem (CID 88784199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).