1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone

C22H24N2O2 — CID 157324412

IUPAC1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
SMILESCc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CCN(C)C1
InChIInChI=1S/C22H24N2O2/c1-15-3-8-20-18(11-15)19-13-23(2)10-9-21(19)24(20)12-16-4-6-17(7-5-16)22(26)14-25/h3-8,11,25H,9-10,12-14H2,1-2H3
InChIKeyBHAXLUNLUMSCHE-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.16
Rot. Bonds4

About 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone

1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone (PubChem CID 157324412) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
PubChem CID157324412
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
SMILESCc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CCN(C)C1
InChIInChI=1S/C22H24N2O2/c1-15-3-8-20-18(11-15)19-13-23(2)10-9-21(19)24(20)12-16-4-6-17(7-5-16)22(26)14-25/h3-8,11,25H,9-10,12-14H2,1-2H3
InChIKeyBHAXLUNLUMSCHE-UHFFFAOYSA-N
XLogP3.16
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324410
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 68926031
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
4-benzyl-2,7-dimethyl-1,3-dihydropyrrolo[3,4-b]indole
CID 58159616
[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane
CID 70843063
2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67312399
[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 131744244
2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58159614
N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
CID 50899531
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide
CID 172676365

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone (CID 157324412) is 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone is Cc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CCN(C)C1.
What is the InChIKey of 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
The InChIKey is BHAXLUNLUMSCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-15-3-8-20-18(11-15)19-13-23(2)10-9-21(19)24(20)12-16-4-6-17(7-5-16)22(26)14-25/h3-8,11,25H,9-10,12-14H2,1-2H3.
What are the key properties of 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone?
1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone has a molecular weight of 348.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 157324412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).