2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine

C26H31FN2O — CID 143311705

IUPAC2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine
SMILESCNCCC1=CCCC(c2ccc3[nH]c(-c4ccc(OC)c(F)c4)c(C)c3c2)CC1
InChIInChI=1S/C26H31FN2O/c1-17-22-15-20(19-6-4-5-18(7-8-19)13-14-28-2)9-11-24(22)29-26(17)21-10-12-25(30-3)23(27)16-21/h5,9-12,15-16,19,28-29H,4,6-8,13-14H2,1-3H3
InChIKeyBJCSGSBUKLSABO-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.48
Rot. Bonds6

About 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine

2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine (PubChem CID 143311705) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine
PubChem CID143311705
Molecular FormulaC26H31FN2O
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine
SMILESCNCCC1=CCCC(c2ccc3[nH]c(-c4ccc(OC)c(F)c4)c(C)c3c2)CC1
InChIInChI=1S/C26H31FN2O/c1-17-22-15-20(19-6-4-5-18(7-8-19)13-14-28-2)9-11-24(22)29-26(17)21-10-12-25(30-3)23(27)16-21/h5,9-12,15-16,19,28-29H,4,6-8,13-14H2,1-3H3
InChIKeyBJCSGSBUKLSABO-UHFFFAOYSA-N
XLogP6.48
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
CID 58730850
2-[4-[2-(2,5-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
CID 58730857
2-[4-[2-(2-methoxy-5-propan-2-ylphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
CID 58730788
5-[1-(1-cyclohexylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-methyl-1H-indole
CID 134230502
1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone
CID 134230221
1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid
CID 134231025
N-methyl-2-[4-[3-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-indol-5-yl]piperidin-1-yl]ethanamine
CID 134329284
2-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5-piperidin-4-yl-1H-indole
CID 134230741
2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole
CID 142283581
2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
CID 134241037
2-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5-piperidin-4-yl-1H-indole;hydrochloride
CID 134231013
3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol
CID 134230543

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine?
The IUPAC name of 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine (CID 143311705) is 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine is CNCCC1=CCCC(c2ccc3[nH]c(-c4ccc(OC)c(F)c4)c(C)c3c2)CC1.
What is the InChIKey of 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine?
The InChIKey is BJCSGSBUKLSABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O/c1-17-22-15-20(19-6-4-5-18(7-8-19)13-14-28-2)9-11-24(22)29-26(17)21-10-12-25(30-3)23(27)16-21/h5,9-12,15-16,19,28-29H,4,6-8,13-14H2,1-3H3.
What are the key properties of 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine?
2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine has a molecular weight of 406.55 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-fluoro-4-methoxyphenyl)-3-methyl-1H-indol-5-yl]cyclohepten-1-yl]-N-methylethanamine is sourced from PubChem (CID 143311705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).