5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C21H22N2OS — CID 18281127

IUPAC5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H22N2OS/c24-21(20-12-14-6-2-1-3-9-19(14)25-20)23-11-10-18-16(13-23)15-7-4-5-8-17(15)22-18/h4-5,7-8,12,22H,1-3,6,9-11,13H2
InChIKeySPFPQUXVZCGBQW-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.70
Rot. Bonds1

About 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 18281127) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID18281127
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H22N2OS/c24-21(20-12-14-6-2-1-3-9-19(14)25-20)23-11-10-18-16(13-23)15-7-4-5-8-17(15)22-18/h4-5,7-8,12,22H,1-3,6,9-11,13H2
InChIKeySPFPQUXVZCGBQW-UHFFFAOYSA-N
XLogP4.70
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.70
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

phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435
N-(diaminomethylidene)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 59626459
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896462
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
2-piperidin-1-ium-1-yl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 6954140

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 18281127) is 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is O=C(c1cc2c(s1)CCCCC2)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is SPFPQUXVZCGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-21(20-12-14-6-2-1-3-9-19(14)25-20)23-11-10-18-16(13-23)15-7-4-5-8-17(15)22-18/h4-5,7-8,12,22H,1-3,6,9-11,13H2.
What are the key properties of 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 350.49 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 18281127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).