1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one

C20H24N2OS — CID 51724226

IUPAC1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CCc1ccsc1
InChIInChI=1S/C20H24N2OS/c1-14-3-5-18-16(11-14)17-12-21(2)9-7-19(17)22(18)20(23)6-4-15-8-10-24-13-15/h3,5,8,10-11,13,17,19H,4,6-7,9,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyJYTAJSUWAVDRCH-MJGOQNOKSA-N
MW340.49 g/mol
LogP3.82
Rot. Bonds3

About 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one

1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 51724226) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID51724226
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CCc1ccsc1
InChIInChI=1S/C20H24N2OS/c1-14-3-5-18-16(11-14)17-12-21(2)9-7-19(17)22(18)20(23)6-4-15-8-10-24-13-15/h3,5,8,10-11,13,17,19H,4,6-7,9,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyJYTAJSUWAVDRCH-MJGOQNOKSA-N
XLogP3.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one with MolForge

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Related Compounds

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
CID 10366424
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-piperidin-1-ylethanone
CID 3346113
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-morpholin-4-ylethanone
CID 51656410
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
CID 3646399
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 16762730
2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 4215797

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one (CID 51724226) is 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CCc1ccsc1.
What is the InChIKey of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is JYTAJSUWAVDRCH-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-14-3-5-18-16(11-14)17-12-21(2)9-7-19(17)22(18)20(23)6-4-15-8-10-24-13-15/h3,5,8,10-11,13,17,19H,4,6-7,9,12H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one?
1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 340.49 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 51724226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).