methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate

C24H26N2O2 — CID 46198003

IUPACmethyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C24H26N2O2/c1-28-24(27)13-12-18-8-10-19(11-9-18)16-26-14-4-5-20(17-26)22-15-25-23-7-3-2-6-21(22)23/h2-3,6-13,15,20,25H,4-5,14,16-17H2,1H3/b13-12+
InChIKeyMYXIDYUTRACLOT-OUKQBFOZSA-N
MW374.48 g/mol
LogP4.73
Rot. Bonds5

About methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 46198003) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID46198003
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Namemethyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C24H26N2O2/c1-28-24(27)13-12-18-8-10-19(11-9-18)16-26-14-4-5-20(17-26)22-15-25-23-7-3-2-6-21(22)23/h2-3,6-13,15,20,25H,4-5,14,16-17H2,1H3/b13-12+
InChIKeyMYXIDYUTRACLOT-OUKQBFOZSA-N
XLogP4.73
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[4-[[3-(2-phenyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 46197686
methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 66584527
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
N-hydroxy-3-[4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123731300
N-hydroxy-3-[4-[[(2S)-2-(1H-indole-3-carbonyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123770791
3-(3,4-dimethoxyphenyl)-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 113087764
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039
4-[(E)-3-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002182
methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate
CID 103254743
methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
CID 58183044
methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
CID 11122616
methyl 3-[5-[2-(1H-indol-3-yl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 76838115

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate (CID 46198003) is methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is MYXIDYUTRACLOT-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-28-24(27)13-12-18-8-10-19(11-9-18)16-26-14-4-5-20(17-26)22-15-25-23-7-3-2-6-21(22)23/h2-3,6-13,15,20,25H,4-5,14,16-17H2,1H3/b13-12+.
What are the key properties of methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 46198003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).