(E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one

C106H133N13O4 — CID 157238652

IUPAC(E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one
SMILESCc1c(/C=C/C(=O)CC2CCCN(Cc3ccccc3)C2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCc2ccccn2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCn2ccnc2)c2ccccc2n1CCCN(C)C
InChIInChI=1S/C30H39N3O.C28H33N3O.C25H31N3O.C23H30N4O/c1-24-28(29-14-7-8-15-30(29)33(24)20-10-18-31(2)3)17-16-27(34)21-26-13-9-19-32(23-26)22-25-11-5-4-6-12-25;1-21-24(26-13-5-7-15-28(26)31(21)19-9-18-30(2)3)17-16-23(32)11-8-10-22-20-29-27-14-6-4-12-25(22)27;1-20-23(16-15-22(29)12-8-11-21-10-6-7-17-26-21)24-13-4-5-14-25(24)28(20)19-9-18-27(2)3;1-19-21(12-11-20(28)8-6-15-26-17-13-24-18-26)22-9-4-5-10-23(22)27(19)16-7-14-25(2)3/h4-8,11-12,14-17,26H,9-10,13,18-23H2,1-3H3;4-7,12-17,20,29H,8-11,18-19H2,1-3H3;4-7,10,13-17H,8-9,11-12,18-19H2,1-3H3;4-5,9-13,17-18H,6-8,14-16H2,1-3H3/b2*17-16+;16-15+;12-11+
InChIKeyAUYGPLRUPWHMRM-KRODQVSESA-N
MW1653.32 g/mol
LogP20.84
Rot. Bonds40

About (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one

(E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one (PubChem CID 157238652) has the molecular formula C106H133N13O4 and a molecular weight of 1653.32 g/mol. Its IUPAC name is (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one
PubChem CID157238652
Molecular FormulaC106H133N13O4
Molecular Weight1653.32 g/mol
Exact Mass1652.06
IUPAC Name(E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one
SMILESCc1c(/C=C/C(=O)CC2CCCN(Cc3ccccc3)C2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCc2ccccn2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCn2ccnc2)c2ccccc2n1CCCN(C)C
InChIInChI=1S/C30H39N3O.C28H33N3O.C25H31N3O.C23H30N4O/c1-24-28(29-14-7-8-15-30(29)33(24)20-10-18-31(2)3)17-16-27(34)21-26-13-9-19-32(23-26)22-25-11-5-4-6-12-25;1-21-24(26-13-5-7-15-28(26)31(21)19-9-18-30(2)3)17-16-23(32)11-8-10-22-20-29-27-14-6-4-12-25(22)27;1-20-23(16-15-22(29)12-8-11-21-10-6-7-17-26-21)24-13-4-5-14-25(24)28(20)19-9-18-27(2)3;1-19-21(12-11-20(28)8-6-15-26-17-13-24-18-26)22-9-4-5-10-23(22)27(19)16-7-14-25(2)3/h4-8,11-12,14-17,26H,9-10,13,18-23H2,1-3H3;4-7,12-17,20,29H,8-11,18-19H2,1-3H3;4-7,10,13-17H,8-9,11-12,18-19H2,1-3H3;4-5,9-13,17-18H,6-8,14-16H2,1-3H3/b2*17-16+;16-15+;12-11+
InChIKeyAUYGPLRUPWHMRM-KRODQVSESA-N
XLogP20.84
TPSA150.70 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.32
LogP ≤ 520.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

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cyclo[Ala-D-Pro-Pro-His-D-Phe-Arg-Trp-Dap]
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cyclo[Ala-Phe-D-Pro-Pro-His-D-Phe-Arg-Trp-Asn]
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HwFwLL-NH2
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(CH3)2PhC(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
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(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one?
The IUPAC name of (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one (CID 157238652) is (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one.
What is the SMILES notation for (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one?
The canonical SMILES for (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one is Cc1c(/C=C/C(=O)CC2CCCN(Cc3ccccc3)C2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCc2ccccn2)c2ccccc2n1CCCN(C)C.Cc1c(/C=C/C(=O)CCCn2ccnc2)c2ccccc2n1CCCN(C)C.
What is the InChIKey of (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one?
The InChIKey is AUYGPLRUPWHMRM-KRODQVSESA-N. The full InChI is InChI=1S/C30H39N3O.C28H33N3O.C25H31N3O.C23H30N4O/c1-24-28(29-14-7-8-15-30(29)33(24)20-10-18-31(2)3)17-16-27(34)21-26-13-9-19-32(23-26)22-25-11-5-4-6-12-25;1-21-24(26-13-5-7-15-28(26)31(21)19-9-18-30(2)3)17-16-23(32)11-8-10-22-20-29-27-14-6-4-12-25(22)27;1-20-23(16-15-22(29)12-8-11-21-10-6-7-17-26-21)24-13-4-5-14-25(24)28(20)19-9-18-27(2)3;1-19-21(12-11-20(28)8-6-15-26-17-13-24-18-26)22-9-4-5-10-23(22)27(19)16-7-14-25(2)3/h4-8,11-12,14-17,26H,9-10,13,18-23H2,1-3H3;4-7,12-17,20,29H,8-11,18-19H2,1-3H3;4-7,10,13-17H,8-9,11-12,18-19H2,1-3H3;4-5,9-13,17-18H,6-8,14-16H2,1-3H3/b2*17-16+;16-15+;12-11+.
What are the key properties of (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one?
(E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one has a molecular weight of 1653.32 g/mol, XLogP of 20.84, 40 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzylpiperidin-3-yl)-4-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]but-3-en-2-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-imidazol-1-ylhex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-(1H-indol-3-yl)hex-1-en-3-one;(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-pyridin-2-ylhex-1-en-3-one is sourced from PubChem (CID 157238652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).