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

C50H54Br2Cl2N8O4 — CID 129127207

IUPAC6-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
SMILESO=C(NCCN1CCN(C(=O)CCC(=O)N2CCN(CCNC(=O)c3c(/C=C/c4ccc(Cl)cc4)[nH]c4cc(Br)ccc34)CC2)CC1)C1=C(/C=C/c2ccc(Cl)cc2)NC2CC(Br)C=CC12
InChIInChI=1S/C50H54Br2Cl2N8O4/c51-35-7-13-39-43(31-35)57-41(15-5-33-1-9-37(53)10-2-33)47(39)49(65)55-19-21-59-23-27-61(28-24-59)45(63)17-18-46(64)62-29-25-60(26-30-62)22-20-56-50(66)48-40-14-8-36(52)32-44(40)58-42(48)16-6-34-3-11-38(54)12-4-34/h1-16,31,36,40,44,57-58H,17-30,32H2,(H,55,65)(H,56,66)/b15-5+,16-6+
InChIKeyACWGZBFCOAOPDF-IAGONARPSA-N
MW1061.75 g/mol
LogP7.60
Rot. Bonds15

About 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

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 (PubChem CID 129127207) has the molecular formula C50H54Br2Cl2N8O4 and a molecular weight of 1061.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID129127207
Molecular FormulaC50H54Br2Cl2N8O4
Molecular Weight1061.75 g/mol
Exact Mass1058.20
IUPAC Name6-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
SMILESO=C(NCCN1CCN(C(=O)CCC(=O)N2CCN(CCNC(=O)c3c(/C=C/c4ccc(Cl)cc4)[nH]c4cc(Br)ccc34)CC2)CC1)C1=C(/C=C/c2ccc(Cl)cc2)NC2CC(Br)C=CC12
InChIInChI=1S/C50H54Br2Cl2N8O4/c51-35-7-13-39-43(31-35)57-41(15-5-33-1-9-37(53)10-2-33)47(39)49(65)55-19-21-59-23-27-61(28-24-59)45(63)17-18-46(64)62-29-25-60(26-30-62)22-20-56-50(66)48-40-14-8-36(52)32-44(40)58-42(48)16-6-34-3-11-38(54)12-4-34/h1-16,31,36,40,44,57-58H,17-30,32H2,(H,55,65)(H,56,66)/b15-5+,16-6+
InChIKeyACWGZBFCOAOPDF-IAGONARPSA-N
XLogP7.60
TPSA133.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.75
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1CCN(C(=O)CCC(=O)N2CCN(CCNC(=O)c3c(/C=C/c4ccc(Cl)cc4)[nH]c4cc(Br)ccc34)CC2)CC1)C1=C(/C=C/c2ccc(Cl)cc2)NC2CC(Br)C=CC12.
What is the InChIKey of 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?
The InChIKey is ACWGZBFCOAOPDF-IAGONARPSA-N. The full InChI is InChI=1S/C50H54Br2Cl2N8O4/c51-35-7-13-39-43(31-35)57-41(15-5-33-1-9-37(53)10-2-33)47(39)49(65)55-19-21-59-23-27-61(28-24-59)45(63)17-18-46(64)62-29-25-60(26-30-62)22-20-56-50(66)48-40-14-8-36(52)32-44(40)58-42(48)16-6-34-3-11-38(54)12-4-34/h1-16,31,36,40,44,57-58H,17-30,32H2,(H,55,65)(H,56,66)/b15-5+,16-6+.
What are the key properties of 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?
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 has a molecular weight of 1061.75 g/mol, XLogP of 7.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129127207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).