[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

C21H23N3O2 — CID 3845435

IUPAC[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3C(C)N
InChIInChI=1S/C21H23N3O2/c1-13(22)20-19-16(17-12-15(26-2)8-9-18(17)23-19)10-11-24(20)21(25)14-6-4-3-5-7-14/h3-9,12-13,20,23H,10-11,22H2,1-2H3
InChIKeyMBQNWMFDTPIJPB-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.26
Rot. Bonds3

About [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 3845435) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID3845435
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3C(C)N
InChIInChI=1S/C21H23N3O2/c1-13(22)20-19-16(17-12-15(26-2)8-9-18(17)23-19)10-11-24(20)21(25)14-6-4-3-5-7-14/h3-9,12-13,20,23H,10-11,22H2,1-2H3
InChIKeyMBQNWMFDTPIJPB-UHFFFAOYSA-N
XLogP3.26
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 42556383
(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92820069
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate
CID 70207438
6-methoxy-N-(4-phenoxyphenyl)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23113767
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one
CID 46102993
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one
CID 46102988
[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone
CID 98399485
[(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
CID 42556409

Frequently Asked Questions

What is the IUPAC name of [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 3845435) is [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3C(C)N.
What is the InChIKey of [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is MBQNWMFDTPIJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13(22)20-19-16(17-12-15(26-2)8-9-18(17)23-19)10-11-24(20)21(25)14-6-4-3-5-7-14/h3-9,12-13,20,23H,10-11,22H2,1-2H3.
What are the key properties of [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 349.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 3845435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).