2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C22H21N3O — CID 113089559

IUPAC2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc2c3c([nH]c2c1)CCN(C(=O)Cc1c[nH]c2ccccc12)C3
InChIInChI=1S/C22H21N3O/c1-14-6-7-17-18-13-25(9-8-20(18)24-21(17)10-14)22(26)11-15-12-23-19-5-3-2-4-16(15)19/h2-7,10,12,23-24H,8-9,11,13H2,1H3
InChIKeyBLEUNLLFSZBRBM-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.09
Rot. Bonds2

About 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 113089559) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID113089559
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc2c3c([nH]c2c1)CCN(C(=O)Cc1c[nH]c2ccccc12)C3
InChIInChI=1S/C22H21N3O/c1-14-6-7-17-18-13-25(9-8-20(18)24-21(17)10-14)22(26)11-15-12-23-19-5-3-2-4-16(15)19/h2-7,10,12,23-24H,8-9,11,13H2,1H3
InChIKeyBLEUNLLFSZBRBM-UHFFFAOYSA-N
XLogP4.09
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586
4-(1H-indol-3-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 17467441
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089533
2-(2,5-dimethylphenyl)sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41267643
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
2-(2-fluorophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089708
2-(5-methylindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71692222
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
CID 113089540
3-(3,4-dimethoxyphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 113089580
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 113089559) is 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is Cc1ccc2c3c([nH]c2c1)CCN(C(=O)Cc1c[nH]c2ccccc12)C3.
What is the InChIKey of 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is BLEUNLLFSZBRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-6-7-17-18-13-25(9-8-20(18)24-21(17)10-14)22(26)11-15-12-23-19-5-3-2-4-16(15)19/h2-7,10,12,23-24H,8-9,11,13H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 343.43 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 113089559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).