6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate

C29H35BrClN3O3 — CID 145305096

IUPAC6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate
SMILESCCCC(=O)OC1CCN(CCNC=O)CC1.Cc1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H13BrClN.C12H22N2O3/c1-11-15-8-5-13(18)10-17(15)20-16(11)9-4-12-2-6-14(19)7-3-12;1-2-3-12(16)17-11-4-7-14(8-5-11)9-6-13-10-15/h2-10,20H,1H3;10-11H,2-9H2,1H3,(H,13,15)/b9-4+;
InChIKeyMVNPSLFUFJROFF-JOKMOOFLSA-N
MW588.97 g/mol
LogP6.60
Rot. Bonds9

About 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate

6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate (PubChem CID 145305096) has the molecular formula C29H35BrClN3O3 and a molecular weight of 588.97 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate
PubChem CID145305096
Molecular FormulaC29H35BrClN3O3
Molecular Weight588.97 g/mol
Exact Mass587.16
IUPAC Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate
SMILESCCCC(=O)OC1CCN(CCNC=O)CC1.Cc1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H13BrClN.C12H22N2O3/c1-11-15-8-5-13(18)10-17(15)20-16(11)9-4-12-2-6-14(19)7-3-12;1-2-3-12(16)17-11-4-7-14(8-5-11)9-6-13-10-15/h2-10,20H,1H3;10-11H,2-9H2,1H3,(H,13,15)/b9-4+;
InChIKeyMVNPSLFUFJROFF-JOKMOOFLSA-N
XLogP6.60
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-formamidoethyl)piperidin-4-yl] butanoate
CID 145305097
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-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid
CID 118657858
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
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
(1-propylpiperidin-4-yl) 3-aminopropanoate
CID 70927210
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-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
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-4-carboxylic acid
CID 118648671
[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919904

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
The IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate (CID 145305096) is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate is CCCC(=O)OC1CCN(CCNC=O)CC1.Cc1c(/C=C/c2ccc(Cl)cc2)[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
The InChIKey is MVNPSLFUFJROFF-JOKMOOFLSA-N. The full InChI is InChI=1S/C17H13BrClN.C12H22N2O3/c1-11-15-8-5-13(18)10-17(15)20-16(11)9-4-12-2-6-14(19)7-3-12;1-2-3-12(16)17-11-4-7-14(8-5-11)9-6-13-10-15/h2-10,20H,1H3;10-11H,2-9H2,1H3,(H,13,15)/b9-4+;.
What are the key properties of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate?
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate has a molecular weight of 588.97 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1H-indole;[1-(2-formamidoethyl)piperidin-4-yl] butanoate is sourced from PubChem (CID 145305096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).