(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

C29H27ClN2O3 — CID 46102972

IUPAC(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)/C=C/c1ccccc1Cl)C3COCc1ccccc1
InChIInChI=1S/C29H27ClN2O3/c1-34-22-12-13-26-24(17-22)23-15-16-32(28(33)14-11-21-9-5-6-10-25(21)30)27(29(23)31-26)19-35-18-20-7-3-2-4-8-20/h2-14,17,27,31H,15-16,18-19H2,1H3/b14-11+
InChIKeyFJHPJVOIBQVKOU-SDNWHVSQSA-N
MW487.00 g/mol
LogP6.19
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 46102972) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
PubChem CID46102972
Molecular FormulaC29H27ClN2O3
Molecular Weight487.00 g/mol
Exact Mass486.17
IUPAC Name(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)/C=C/c1ccccc1Cl)C3COCc1ccccc1
InChIInChI=1S/C29H27ClN2O3/c1-34-22-12-13-26-24(17-22)23-15-16-32(28(33)14-11-21-9-5-6-10-25(21)30)27(29(23)31-26)19-35-18-20-7-3-2-4-8-20/h2-14,17,27,31H,15-16,18-19H2,1H3/b14-11+
InChIKeyFJHPJVOIBQVKOU-SDNWHVSQSA-N
XLogP6.19
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one
CID 46102988
1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone
CID 92820559
(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 98399489
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
1-[(1R)-6-methoxy-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone
CID 42556374
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090
[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
CID 46102953
[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 3845435
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 42556383
benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 164667160

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 46102972) is (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)/C=C/c1ccccc1Cl)C3COCc1ccccc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The InChIKey is FJHPJVOIBQVKOU-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H27ClN2O3/c1-34-22-12-13-26-24(17-22)23-15-16-32(28(33)14-11-21-9-5-6-10-25(21)30)27(29(23)31-26)19-35-18-20-7-3-2-4-8-20/h2-14,17,27,31H,15-16,18-19H2,1H3/b14-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 487.00 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 46102972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).