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

C17H16N2OS — CID 113089540

IUPAC(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
SMILESCc1ccc2c3c([nH]c2c1)CCN(C(=O)c1cccs1)C3
InChIInChI=1S/C17H16N2OS/c1-11-4-5-12-13-10-19(17(20)16-3-2-8-21-16)7-6-14(13)18-15(12)9-11/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyAHGQIAODJWBDGE-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.74
Rot. Bonds1

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

(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone (PubChem CID 113089540) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
PubChem CID113089540
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
SMILESCc1ccc2c3c([nH]c2c1)CCN(C(=O)c1cccs1)C3
InChIInChI=1S/C17H16N2OS/c1-11-4-5-12-13-10-19(17(20)16-3-2-8-21-16)7-6-14(13)18-15(12)9-11/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyAHGQIAODJWBDGE-UHFFFAOYSA-N
XLogP3.74
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.74
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

(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 30858260
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089533
2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089559
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688956
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113089789

Frequently Asked Questions

What is the IUPAC name of (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone?
The IUPAC name of (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone (CID 113089540) is (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone is Cc1ccc2c3c([nH]c2c1)CCN(C(=O)c1cccs1)C3.
What is the InChIKey of (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone?
The InChIKey is AHGQIAODJWBDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-4-5-12-13-10-19(17(20)16-3-2-8-21-16)7-6-14(13)18-15(12)9-11/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone?
(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone has a molecular weight of 296.39 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 113089540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).