1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one

C29H38N2O3 — CID 46102988

IUPAC1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC(C)CC(C)(C)C)C3COCc1ccccc1
InChIInChI=1S/C29H38N2O3/c1-20(17-29(2,3)4)15-27(32)31-14-13-23-24-16-22(33-5)11-12-25(24)30-28(23)26(31)19-34-18-21-9-7-6-8-10-21/h6-12,16,20,26,30H,13-15,17-19H2,1-5H3
InChIKeyLDPJPQYRHSZPJU-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.28
Rot. Bonds8

About 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one

1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 46102988) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one
PubChem CID46102988
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC(C)CC(C)(C)C)C3COCc1ccccc1
InChIInChI=1S/C29H38N2O3/c1-20(17-29(2,3)4)15-27(32)31-14-13-23-24-16-22(33-5)11-12-25(24)30-28(23)26(31)19-34-18-21-9-7-6-8-10-21/h6-12,16,20,26,30H,13-15,17-19H2,1-5H3
InChIKeyLDPJPQYRHSZPJU-UHFFFAOYSA-N
XLogP6.28
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[(1S)-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylmethoxyethanone
CID 92820559
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 3845435
[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-[(1R)-6-methoxy-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone
CID 42556374
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
CID 3814982
(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 98399489
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one
CID 145487690
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one (CID 46102988) is 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC(C)CC(C)(C)C)C3COCc1ccccc1.
What is the InChIKey of 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is LDPJPQYRHSZPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-20(17-29(2,3)4)15-27(32)31-14-13-23-24-16-22(33-5)11-12-25(24)30-28(23)26(31)19-34-18-21-9-7-6-8-10-21/h6-12,16,20,26,30H,13-15,17-19H2,1-5H3.
What are the key properties of 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one?
1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 462.63 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 46102988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).