1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C45H43Br2Cl2N5O2 — CID 145305228

IUPAC1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)c2c(/C=C/c3ccc(Cl)cc3)n(CN(C)CCC(=O)c3c(/C=C/c4ccc(Cl)cc4)[nH]c4cc(Br)ccc34)c3cc(Br)ccc23)CC1
InChIInChI=1S/C45H43Br2Cl2N5O2/c1-51-23-25-53(26-24-51)22-20-43(56)45-37-16-10-33(47)28-41(37)54(40(45)18-8-31-5-13-35(49)14-6-31)29-52(2)21-19-42(55)44-36-15-9-32(46)27-39(36)50-38(44)17-7-30-3-11-34(48)12-4-30/h3-18,27-28,50H,19-26,29H2,1-2H3/b17-7+,18-8+
InChIKeyAVHMKBAKLCANGG-ZEELXFFVSA-N
MW916.59 g/mol
LogP11.28
Rot. Bonds14

About 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 145305228) has the molecular formula C45H43Br2Cl2N5O2 and a molecular weight of 916.59 g/mol. Its IUPAC name is 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID145305228
Molecular FormulaC45H43Br2Cl2N5O2
Molecular Weight916.59 g/mol
Exact Mass913.12
IUPAC Name1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)c2c(/C=C/c3ccc(Cl)cc3)n(CN(C)CCC(=O)c3c(/C=C/c4ccc(Cl)cc4)[nH]c4cc(Br)ccc34)c3cc(Br)ccc23)CC1
InChIInChI=1S/C45H43Br2Cl2N5O2/c1-51-23-25-53(26-24-51)22-20-43(56)45-37-16-10-33(47)28-41(37)54(40(45)18-8-31-5-13-35(49)14-6-31)29-52(2)21-19-42(55)44-36-15-9-32(46)27-39(36)50-38(44)17-7-30-3-11-34(48)12-4-30/h3-18,27-28,50H,19-26,29H2,1-2H3/b17-7+,18-8+
InChIKeyAVHMKBAKLCANGG-ZEELXFFVSA-N
XLogP11.28
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.59
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid
CID 118657858
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-piperazin-1-ylethyl)-1H-indole-3-carboxamide
CID 129125171
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-[4-(4-oxobutanoyl)piperazin-1-yl]ethyl]-1H-indole-3-carboxamide;6-bromo-N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]ethyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-1H-indole-3-carboxamide
CID 145305237
6-bromo-N-[2-[4-[4-[4-[2-[[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3a,6,7,7a-tetrahydro-1H-indole-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]piperazin-1-yl]ethyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxamide
CID 129127207
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate
CID 145305096
1-[6-bromo-2-[(E)-2-imidazo[1,2-a]pyridin-2-ylethenyl]-1H-indol-3-yl]-3-(dimethylamino)propan-1-one
CID 129125328
[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]methanediamine;hydrazine
CID 145305094
2-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-N-[2-(1,2-dihydropyridin-6-yl)ethyl]-2-oxoacetamide
CID 129127241
1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 82779231
5-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(2-piperazin-1-ylethyl)-3H-indene-1-carboxamide
CID 158985602
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-4-carboxylic acid
CID 118648671
2-[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-N-methyl-2-oxoacetamide
CID 129103872

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 145305228) is 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(CCC(=O)c2c(/C=C/c3ccc(Cl)cc3)n(CN(C)CCC(=O)c3c(/C=C/c4ccc(Cl)cc4)[nH]c4cc(Br)ccc34)c3cc(Br)ccc23)CC1.
What is the InChIKey of 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is AVHMKBAKLCANGG-ZEELXFFVSA-N. The full InChI is InChI=1S/C45H43Br2Cl2N5O2/c1-51-23-25-53(26-24-51)22-20-43(56)45-37-16-10-33(47)28-41(37)54(40(45)18-8-31-5-13-35(49)14-6-31)29-52(2)21-19-42(55)44-36-15-9-32(46)27-39(36)50-38(44)17-7-30-3-11-34(48)12-4-30/h3-18,27-28,50H,19-26,29H2,1-2H3/b17-7+,18-8+.
What are the key properties of 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 916.59 g/mol, XLogP of 11.28, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-[[[3-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indol-3-yl]-3-oxopropyl]-methylamino]methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]indol-3-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 145305228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).