6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine

C86H87BrN8O6 — CID 162042026

IUPAC6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine
SMILESCCOC(=O)/C=C(\c1ccccc1)c1ccc2ccn(C)c2c1.CNCCC(c1ccccc1)c1ccc2ccn(C)c2c1.CNOC(=O)/C=C(\c1ccccc1)c1ccc2ccn(C)c2c1.CNOC(=O)CC(c1ccccc1)c1ccc2ccn(C)c2c1.Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C20H19NO2.C19H20N2O2.C19H18N2O2.C19H22N2.C9H8BrN/c1-3-23-20(22)14-18(15-7-5-4-6-8-15)17-10-9-16-11-12-21(2)19(16)13-17;2*1-20-23-19(22)13-17(14-6-4-3-5-7-14)16-9-8-15-10-11-21(2)18(15)12-16;1-20-12-10-18(15-6-4-3-5-7-15)17-9-8-16-11-13-21(2)19(16)14-17;1-11-5-4-7-2-3-8(10)6-9(7)11/h4-14H,3H2,1-2H3;3-12,17,20H,13H2,1-2H3;3-13,20H,1-2H3;3-9,11,13-14,18,20H,10,12H2,1-2H3;2-6H,1H3/b18-14+;;17-13+;;
InChIKeyYXKDPXBVWMVYHG-DMIHHFKMSA-N
MW1408.60 g/mol
LogP17.70
Rot. Bonds18

About 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine

6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine (PubChem CID 162042026) has the molecular formula C86H87BrN8O6 and a molecular weight of 1408.60 g/mol. Its IUPAC name is 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine.

Molecular Properties

Compound Name6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine
PubChem CID162042026
Molecular FormulaC86H87BrN8O6
Molecular Weight1408.60 g/mol
Exact Mass1406.59
IUPAC Name6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine
SMILESCCOC(=O)/C=C(\c1ccccc1)c1ccc2ccn(C)c2c1.CNCCC(c1ccccc1)c1ccc2ccn(C)c2c1.CNOC(=O)/C=C(\c1ccccc1)c1ccc2ccn(C)c2c1.CNOC(=O)CC(c1ccccc1)c1ccc2ccn(C)c2c1.Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C20H19NO2.C19H20N2O2.C19H18N2O2.C19H22N2.C9H8BrN/c1-3-23-20(22)14-18(15-7-5-4-6-8-15)17-10-9-16-11-12-21(2)19(16)13-17;2*1-20-23-19(22)13-17(14-6-4-3-5-7-14)16-9-8-15-10-11-21(2)18(15)12-16;1-20-12-10-18(15-6-4-3-5-7-15)17-9-8-16-11-13-21(2)19(16)14-17;1-11-5-4-7-2-3-8(10)6-9(7)11/h4-14H,3H2,1-2H3;3-12,17,20H,13H2,1-2H3;3-13,20H,1-2H3;3-9,11,13-14,18,20H,10,12H2,1-2H3;2-6H,1H3/b18-14+;;17-13+;;
InChIKeyYXKDPXBVWMVYHG-DMIHHFKMSA-N
XLogP17.70
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.60
LogP ≤ 517.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine with MolForge

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Related Compounds

4-bromo-1H-indole;4-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-4-yl)-3-phenylpropan-1-ol
CID 157112844
1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 157460935
6-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylpropanoate;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-phenylpropan-1-ol;6-[3-(methylamino)-1-phenylpropyl]-1H-indole-3-carboxamide
CID 157536513
6-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-phenylpropan-1-ol;6-[3-(methylamino)-1-phenylpropyl]-1H-indole-3-carboxamide
CID 157536514
ethyl 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate;ethyl (Z)-3-(1H-indol-6-yl)-3-pyridin-3-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate
CID 157582757
ethyl 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate;ethyl 3-(1H-indol-6-yl)-3-pyridin-3-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate
CID 157582758
5-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-5-yl)-3-phenylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-5-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol
CID 158103827
7-bromo-1H-indole;ethyl (Z)-3-(1H-indol-7-yl)-3-phenylprop-2-enoate;ethyl (E)-3-phenylprop-2-enoate;3-(1H-indol-7-yl)-N-methyl-3-phenylpropanamide;3-(1H-indol-7-yl)-N-methyl-3-phenylpropan-1-amine;(Z)-3-(1H-indol-7-yl)-N-methyl-3-phenylprop-2-enamide
CID 158294843
6-bromo-1H-indole;3-(1H-indol-6-yl)-3-(3-methoxyphenyl)-N-methylpropanamide;3-(1H-indol-6-yl)-3-(3-methoxyphenyl)-N-methylpropan-1-amine;methyl (E)-but-2-enoate;methyl 3-(1H-indol-6-yl)-3-(3-methoxyphenyl)propanoate;methyl (E)-3-(1H-indol-6-yl)prop-2-enoate
CID 159047394
ethyl (Z)-3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-2-ylpropanoate;methylamino (Z)-3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate
CID 159049568
ethyl 3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-2-ylpropanoate;methylamino (Z)-3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate
CID 159049569
methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane
CID 159060960

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine?
The IUPAC name of 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine (CID 162042026) is 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine.
What is the SMILES notation for 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine?
The canonical SMILES for 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine is CCOC(=O)/C=C(\c1ccccc1)c1ccc2ccn(C)c2c1.CNCCC(c1ccccc1)c1ccc2ccn(C)c2c1.CNOC(=O)/C=C(\c1ccccc1)c1ccc2ccn(C)c2c1.CNOC(=O)CC(c1ccccc1)c1ccc2ccn(C)c2c1.Cn1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine?
The InChIKey is YXKDPXBVWMVYHG-DMIHHFKMSA-N. The full InChI is InChI=1S/C20H19NO2.C19H20N2O2.C19H18N2O2.C19H22N2.C9H8BrN/c1-3-23-20(22)14-18(15-7-5-4-6-8-15)17-10-9-16-11-12-21(2)19(16)13-17;2*1-20-23-19(22)13-17(14-6-4-3-5-7-14)16-9-8-15-10-11-21(2)18(15)12-16;1-20-12-10-18(15-6-4-3-5-7-15)17-9-8-16-11-13-21(2)19(16)14-17;1-11-5-4-7-2-3-8(10)6-9(7)11/h4-14H,3H2,1-2H3;3-12,17,20H,13H2,1-2H3;3-13,20H,1-2H3;3-9,11,13-14,18,20H,10,12H2,1-2H3;2-6H,1H3/b18-14+;;17-13+;;.
What are the key properties of 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine?
6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine has a molecular weight of 1408.60 g/mol, XLogP of 17.70, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methylindole;ethyl (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;methylamino 3-(1-methylindol-6-yl)-3-phenylpropanoate;methylamino (E)-3-(1-methylindol-6-yl)-3-phenylprop-2-enoate;N-methyl-3-(1-methylindol-6-yl)-3-phenylpropan-1-amine is sourced from PubChem (CID 162042026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).