1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

C20H27N3O — CID 95218444

IUPAC1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCN2CCc3c([nH]c4ccccc34)C2)C1
InChIInChI=1S/C20H27N3O/c1-15-5-4-10-23(13-15)20(24)9-12-22-11-8-17-16-6-2-3-7-18(16)21-19(17)14-22/h2-3,6-7,15,21H,4-5,8-14H2,1H3/t15-/m1/s1
InChIKeyXQCYWXVGVSFPGU-OAHLLOKOSA-N
MW325.46 g/mol
LogP3.17
Rot. Bonds3

About 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (PubChem CID 95218444) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
PubChem CID95218444
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCN2CCc3c([nH]c4ccccc34)C2)C1
InChIInChI=1S/C20H27N3O/c1-15-5-4-10-23(13-15)20(24)9-12-22-11-8-17-16-6-2-3-7-18(16)21-19(17)14-22/h2-3,6-7,15,21H,4-5,8-14H2,1H3/t15-/m1/s1
InChIKeyXQCYWXVGVSFPGU-OAHLLOKOSA-N
XLogP3.17
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
1-(3-methylpiperidin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82021369
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45244558
2-(2-methyl-1H-indol-3-yl)-N-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxoacetamide
CID 52513385
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
1-[4-(1-phenylethyl)piperazin-1-yl]-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 25161253
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (CID 95218444) is 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is C[C@@H]1CCCN(C(=O)CCN2CCc3c([nH]c4ccccc34)C2)C1.
What is the InChIKey of 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The InChIKey is XQCYWXVGVSFPGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-5-4-10-23(13-15)20(24)9-12-22-11-8-17-16-6-2-3-7-18(16)21-19(17)14-22/h2-3,6-7,15,21H,4-5,8-14H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one has a molecular weight of 325.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 95218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).