4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine

C94H96Br2N8O13 — CID 157222248

IUPAC4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine
SMILESCCOC(=O)/C=C(\c1ccccc1)c1c(OC)ccc2[nH]ccc12.CCOC(=O)CC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.CNC(=O)CC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.CNCCC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.COc1ccc([N+](=O)[O-])cc1Br.COc1ccc2[nH]ccc2c1Br
InChIInChI=1S/C20H21NO3.C20H19NO3.C19H20N2O2.C19H22N2O.C9H8BrNO.C7H6BrNO3/c2*1-3-24-19(22)13-16(14-7-5-4-6-8-14)20-15-11-12-21-17(15)9-10-18(20)23-2;1-20-18(22)12-15(13-6-4-3-5-7-13)19-14-10-11-21-16(14)8-9-17(19)23-2;1-20-12-10-15(14-6-4-3-5-7-14)19-16-11-13-21-17(16)8-9-18(19)22-2;1-12-8-3-2-7-6(9(8)10)4-5-11-7;1-12-7-3-2-5(9(10)11)4-6(7)8/h4-12,16,21H,3,13H2,1-2H3;4-13,21H,3H2,1-2H3;3-11,15,21H,12H2,1-2H3,(H,20,22);3-9,11,13,15,20-21H,10,12H2,1-2H3;2-5,11H,1H3;2-4H,1H3/b;16-13+;;;;
InChIKeyATCZSIHJBPOGLJ-WAIOLERSSA-N
MW1705.65 g/mol
LogP21.10
Rot. Bonds25

About 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine

4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine (PubChem CID 157222248) has the molecular formula C94H96Br2N8O13 and a molecular weight of 1705.65 g/mol. Its IUPAC name is 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine
PubChem CID157222248
Molecular FormulaC94H96Br2N8O13
Molecular Weight1705.65 g/mol
Exact Mass1702.55
IUPAC Name4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine
SMILESCCOC(=O)/C=C(\c1ccccc1)c1c(OC)ccc2[nH]ccc12.CCOC(=O)CC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.CNC(=O)CC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.CNCCC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.COc1ccc([N+](=O)[O-])cc1Br.COc1ccc2[nH]ccc2c1Br
InChIInChI=1S/C20H21NO3.C20H19NO3.C19H20N2O2.C19H22N2O.C9H8BrNO.C7H6BrNO3/c2*1-3-24-19(22)13-16(14-7-5-4-6-8-14)20-15-11-12-21-17(15)9-10-18(20)23-2;1-20-18(22)12-15(13-6-4-3-5-7-13)19-14-10-11-21-16(14)8-9-17(19)23-2;1-20-12-10-15(14-6-4-3-5-7-14)19-16-11-13-21-17(16)8-9-18(19)22-2;1-12-8-3-2-7-6(9(8)10)4-5-11-7;1-12-7-3-2-5(9(10)11)4-6(7)8/h4-12,16,21H,3,13H2,1-2H3;4-13,21H,3H2,1-2H3;3-11,15,21H,12H2,1-2H3,(H,20,22);3-9,11,13,15,20-21H,10,12H2,1-2H3;2-5,11H,1H3;2-4H,1H3/b;16-13+;;;;
InChIKeyATCZSIHJBPOGLJ-WAIOLERSSA-N
XLogP21.10
TPSA271.20 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001705.65
LogP ≤ 521.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine with MolForge

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Related Compounds

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 3-(5-methoxy-1H-indol-6-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;methylamino 3-(5-methoxy-1H-indol-6-yl)-3-phenylpropanoate
CID 160522729
4-bromo-7-methoxy-1H-indole;4-bromo-1-methoxy-2-nitrobenzene;ethyl 3-(7-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(7-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(7-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(7-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine
CID 161066231
6-bromo-7-methoxy-1H-indole;ethyl (Z)-3-(7-methoxy-1H-indol-6-yl)-3-phenylprop-2-enoate;ethyl (E)-3-(7-methoxy-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(7-methoxy-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;methylamino 3-(7-methoxy-1H-indol-6-yl)-3-phenylpropanoate
CID 161297815
6-bromo-7-methoxy-1H-indole;ethyl 3-(7-methoxy-1H-indol-6-yl)-3-phenylprop-2-enoate;ethyl (Z)-3-(7-methoxy-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(7-methoxy-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;methylamino 3-(7-methoxy-1H-indol-6-yl)-3-phenylpropanoate
CID 161297816
7-bromo-5-methoxy-1H-indole;ethyl 3-(5-methoxy-1H-indol-7-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-7-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-7-yl)-N-methyl-3-phenylpropan-1-amine;methylamino 3-(5-methoxy-1H-indol-7-yl)-3-phenylpropanoate
CID 161658809

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine (CID 157222248) is 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine is CCOC(=O)/C=C(\c1ccccc1)c1c(OC)ccc2[nH]ccc12.CCOC(=O)CC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.CNC(=O)CC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.CNCCC(c1ccccc1)c1c(OC)ccc2[nH]ccc12.COc1ccc([N+](=O)[O-])cc1Br.COc1ccc2[nH]ccc2c1Br.
What is the InChIKey of 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is ATCZSIHJBPOGLJ-WAIOLERSSA-N. The full InChI is InChI=1S/C20H21NO3.C20H19NO3.C19H20N2O2.C19H22N2O.C9H8BrNO.C7H6BrNO3/c2*1-3-24-19(22)13-16(14-7-5-4-6-8-14)20-15-11-12-21-17(15)9-10-18(20)23-2;1-20-18(22)12-15(13-6-4-3-5-7-13)19-14-10-11-21-16(14)8-9-17(19)23-2;1-20-12-10-15(14-6-4-3-5-7-14)19-16-11-13-21-17(16)8-9-18(19)22-2;1-12-8-3-2-7-6(9(8)10)4-5-11-7;1-12-7-3-2-5(9(10)11)4-6(7)8/h4-12,16,21H,3,13H2,1-2H3;4-13,21H,3H2,1-2H3;3-11,15,21H,12H2,1-2H3,(H,20,22);3-9,11,13,15,20-21H,10,12H2,1-2H3;2-5,11H,1H3;2-4H,1H3/b;16-13+;;;;.
What are the key properties of 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine?
4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 1705.65 g/mol, XLogP of 21.10, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-1H-indole;2-bromo-1-methoxy-4-nitrobenzene;ethyl 3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(5-methoxy-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropanamide;3-(5-methoxy-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 157222248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).