methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate

C33H34N2O4 — CID 71960369

IUPACmethyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc(C=CC(=O)OC)cc2)cc1
InChIInChI=1S/C33H34N2O4/c1-24-29(30-6-4-5-7-31(30)34-24)20-21-35(22-27-12-8-25(9-13-27)16-18-32(36)38-2)23-28-14-10-26(11-15-28)17-19-33(37)39-3/h4-19,34H,20-23H2,1-3H3
InChIKeyBBCSIYCHPQYMAL-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.09
Rot. Bonds11

About methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate

methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate (PubChem CID 71960369) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
PubChem CID71960369
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Namemethyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc(C=CC(=O)OC)cc2)cc1
InChIInChI=1S/C33H34N2O4/c1-24-29(30-6-4-5-7-31(30)34-24)20-21-35(22-27-12-8-25(9-13-27)16-18-32(36)38-2)23-28-14-10-26(11-15-28)17-19-33(37)39-3/h4-19,34H,20-23H2,1-3H3
InChIKeyBBCSIYCHPQYMAL-UHFFFAOYSA-N
XLogP6.09
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 158618039
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
CID 87691051
CID 87691051
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate
CID 10478421
[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium
CID 169298762
5-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 138540718
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide
CID 126500489

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate (CID 71960369) is methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc(C=CC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
The InChIKey is BBCSIYCHPQYMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-24-29(30-6-4-5-7-31(30)34-24)20-21-35(22-27-12-8-25(9-13-27)16-18-32(36)38-2)23-28-14-10-26(11-15-28)17-19-33(37)39-3/h4-19,34H,20-23H2,1-3H3.
What are the key properties of methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate?
methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate has a molecular weight of 522.65 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 71960369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).