7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole

C21H28BrN — CID 142370613

IUPAC7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole
SMILESC=C1CC2Cc3ccc(Br)cc3C2N1CC1CCC(CC)CC1
InChIInChI=1S/C21H28BrN/c1-3-15-4-6-16(7-5-15)13-23-14(2)10-18-11-17-8-9-19(22)12-20(17)21(18)23/h8-9,12,15-16,18,21H,2-7,10-11,13H2,1H3
InChIKeyQMSAPEKTSDDBFB-UHFFFAOYSA-N
MW374.37 g/mol
LogP6.10
Rot. Bonds3

About 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole

7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole (PubChem CID 142370613) has the molecular formula C21H28BrN and a molecular weight of 374.37 g/mol. Its IUPAC name is 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole.

Molecular Properties

Compound Name7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole
PubChem CID142370613
Molecular FormulaC21H28BrN
Molecular Weight374.37 g/mol
Exact Mass373.14
IUPAC Name7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole
SMILESC=C1CC2Cc3ccc(Br)cc3C2N1CC1CCC(CC)CC1
InChIInChI=1S/C21H28BrN/c1-3-15-4-6-16(7-5-15)13-23-14(2)10-18-11-17-8-9-19(22)12-20(17)21(18)23/h8-9,12,15-16,18,21H,2-7,10-11,13H2,1H3
InChIKeyQMSAPEKTSDDBFB-UHFFFAOYSA-N
XLogP6.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole with MolForge

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Related Compounds

N,N-dimethyl-3-(4'-bromophenyl)-1-indanamine
CID 182582
1-(2-bromo-9H-fluoren-9-yl)-4-ethylpiperazine
CID 118119442
(3S,4R)-4-(4-bromophenyl)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethylpyrrolidin-3-amine
CID 132085533
4-(4-bromophenyl)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethylpyrrolidin-3-amine
CID 132085534
1-[(4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-prop-1-en-2-yl-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-4-yl]ethenamine
CID 132162771
1-(5-Bromo-2,3-dihydro-1H-inden-1-yl)-3-fluoropyrrolidine
CID 168490052
benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide
CID 12534552
2,7-dibromo-N,N-dimethyl-9H-fluoren-9-amine;hydrochloride
CID 24190093
2,7-dibromo-N,N-dimethyl-9H-fluoren-9-amine
CID 418428
1-(6-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine
CID 22349565
2-bromo-N,N-dimethyl-9H-fluoren-9-amine
CID 54194924
1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N,N-dimethylpyrrolidin-3-amine
CID 58579026

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole?
The IUPAC name of 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole (CID 142370613) is 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole.
What is the SMILES notation for 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole?
The canonical SMILES for 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole is C=C1CC2Cc3ccc(Br)cc3C2N1CC1CCC(CC)CC1.
What is the InChIKey of 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole?
The InChIKey is QMSAPEKTSDDBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN/c1-3-15-4-6-16(7-5-15)13-23-14(2)10-18-11-17-8-9-19(22)12-20(17)21(18)23/h8-9,12,15-16,18,21H,2-7,10-11,13H2,1H3.
What are the key properties of 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole?
7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole has a molecular weight of 374.37 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(4-ethylcyclohexyl)methyl]-2-methylidene-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole is sourced from PubChem (CID 142370613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).