(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C22H26N2OS — CID 3579793

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H26N2OS/c1-14-7-8-18-16(11-14)17-13-23(2)10-9-19(17)24(18)22(25)21-12-15-5-3-4-6-20(15)26-21/h7-8,11-12,17,19H,3-6,9-10,13H2,1-2H3
InChIKeyBHGQQHLLQVUZDL-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.38
Rot. Bonds1

About (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 3579793) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID3579793
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H26N2OS/c1-14-7-8-18-16(11-14)17-13-23(2)10-9-19(17)24(18)22(25)21-12-15-5-3-4-6-20(15)26-21/h7-8,11-12,17,19H,3-6,9-10,13H2,1-2H3
InChIKeyBHGQQHLLQVUZDL-UHFFFAOYSA-N
XLogP4.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 3579793) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is BHGQQHLLQVUZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-14-7-8-18-16(11-14)17-13-23(2)10-9-19(17)24(18)22(25)21-12-15-5-3-4-6-20(15)26-21/h7-8,11-12,17,19H,3-6,9-10,13H2,1-2H3.
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 366.53 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 3579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).