2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

C87H101BrN10O10 — CID 161310991

IUPAC2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1.Cc1cccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)c1.O=C(O)C(C1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H35N3O3.C29H32BrN3O3.C28H34N4O4/c1-21-5-4-6-22(19-21)9-10-28(34)32-15-13-24(14-16-32)29(30(35)36)33-17-11-23(12-18-33)26-20-31-27-8-3-2-7-25(26)27;30-23-5-3-4-20(18-23)8-9-27(34)32-14-12-22(13-15-32)28(29(35)36)33-16-10-21(11-17-33)25-19-31-26-7-2-1-6-24(25)26;1-36-22-8-6-21(7-9-22)30-28(35)32-16-12-20(13-17-32)26(27(33)34)31-14-10-19(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-10,19-20,23-24,29,31H,11-18H2,1H3,(H,35,36);1-9,18-19,21-22,28,31H,10-17H2,(H,35,36);2-9,18-20,26,29H,10-17H2,1H3,(H,30,35)(H,33,34)/b10-9+;9-8+;
InChIKeyVIWQKFLXYHLAMP-WYDMODLRSA-N
MW1526.73 g/mol
LogP15.33
Rot. Bonds18

About 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 161310991) has the molecular formula C87H101BrN10O10 and a molecular weight of 1526.73 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID161310991
Molecular FormulaC87H101BrN10O10
Molecular Weight1526.73 g/mol
Exact Mass1524.69
IUPAC Name2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1.Cc1cccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)c1.O=C(O)C(C1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H35N3O3.C29H32BrN3O3.C28H34N4O4/c1-21-5-4-6-22(19-21)9-10-28(34)32-15-13-24(14-16-32)29(30(35)36)33-17-11-23(12-18-33)26-20-31-27-8-3-2-7-25(26)27;30-23-5-3-4-20(18-23)8-9-27(34)32-14-12-22(13-15-32)28(29(35)36)33-16-10-21(11-17-33)25-19-31-26-7-2-1-6-24(25)26;1-36-22-8-6-21(7-9-22)30-28(35)32-16-12-20(13-17-32)26(27(33)34)31-14-10-19(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-10,19-20,23-24,29,31H,11-18H2,1H3,(H,35,36);1-9,18-19,21-22,28,31H,10-17H2,(H,35,36);2-9,18-20,26,29H,10-17H2,1H3,(H,30,35)(H,33,34)/b10-9+;9-8+;
InChIKeyVIWQKFLXYHLAMP-WYDMODLRSA-N
XLogP15.33
TPSA251.18 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.73
LogP ≤ 515.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[N'-[3-(trifluoromethyl)benzoyl]carbamimidoyl]piperidin-4-yl]acetic acid
CID 157523734
2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid
CID 157333305
acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-methoxybenzaldehyde
CID 157641613
tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate
CID 158825466
2-[1-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 161676883
acetic acid;2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 162214344

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 161310991) is 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is COc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1.Cc1cccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)c1.O=C(O)C(C1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is VIWQKFLXYHLAMP-WYDMODLRSA-N. The full InChI is InChI=1S/C30H35N3O3.C29H32BrN3O3.C28H34N4O4/c1-21-5-4-6-22(19-21)9-10-28(34)32-15-13-24(14-16-32)29(30(35)36)33-17-11-23(12-18-33)26-20-31-27-8-3-2-7-25(26)27;30-23-5-3-4-20(18-23)8-9-27(34)32-14-12-22(13-15-32)28(29(35)36)33-16-10-21(11-17-33)25-19-31-26-7-2-1-6-24(25)26;1-36-22-8-6-21(7-9-22)30-28(35)32-16-12-20(13-17-32)26(27(33)34)31-14-10-19(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-10,19-20,23-24,29,31H,11-18H2,1H3,(H,35,36);1-9,18-19,21-22,28,31H,10-17H2,(H,35,36);2-9,18-20,26,29H,10-17H2,1H3,(H,30,35)(H,33,34)/b10-9+;9-8+;.
What are the key properties of 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 1526.73 g/mol, XLogP of 15.33, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 161310991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).