3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C22H25N3O2 — CID 59597106

IUPAC3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1cc(C)c2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1
InChIInChI=1S/C22H25N3O2/c1-13-10-14(2)20-18(11-13)17-7-9-25(19(27)6-8-23)22(21(17)24-20)15-4-3-5-16(26)12-15/h3-5,10-12,22,24,26H,6-9,23H2,1-2H3
InChIKeyLGCFASSCWWIFNU-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.31
Rot. Bonds3

About 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 59597106) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID59597106
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1cc(C)c2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1
InChIInChI=1S/C22H25N3O2/c1-13-10-14(2)20-18(11-13)17-7-9-25(19(27)6-8-23)22(21(17)24-20)15-4-3-5-16(26)12-15/h3-5,10-12,22,24,26H,6-9,23H2,1-2H3
InChIKeyLGCFASSCWWIFNU-UHFFFAOYSA-N
XLogP3.31
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597095
3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 59597096
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597149
3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 59597091
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
CID 42286089
1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 59597082
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 59597152
(2-methylphenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502304
3-amino-1-[3-[2-[(dimethylamino)methyl]azirine-1-carbonyl]-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 143083554

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The IUPAC name of 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 59597106) is 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is Cc1cc(C)c2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1.
What is the InChIKey of 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is LGCFASSCWWIFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-13-10-14(2)20-18(11-13)17-7-9-25(19(27)6-8-23)22(21(17)24-20)15-4-3-5-16(26)12-15/h3-5,10-12,22,24,26H,6-9,23H2,1-2H3.
What are the key properties of 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 59597106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).