1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone

C28H27N3O3S — CID 15646699

IUPAC1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C28H27N3O3S/c1-20(32)30-19-24(23-9-2-3-10-25(23)30)21-13-17-29(18-14-21)15-6-16-31-26-11-4-7-22-8-5-12-27(28(22)26)35(31,33)34/h2-5,7-13,19H,6,14-18H2,1H3
InChIKeyBAWIYSVYEJNRCP-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.14
Rot. Bonds5

About 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone

1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone (PubChem CID 15646699) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone
PubChem CID15646699
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C28H27N3O3S/c1-20(32)30-19-24(23-9-2-3-10-25(23)30)21-13-17-29(18-14-21)15-6-16-31-26-11-4-7-22-8-5-12-27(28(22)26)35(31,33)34/h2-5,7-13,19H,6,14-18H2,1H3
InChIKeyBAWIYSVYEJNRCP-UHFFFAOYSA-N
XLogP5.14
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone (CID 15646699) is 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone is CC(=O)n1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21.
What is the InChIKey of 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone?
The InChIKey is BAWIYSVYEJNRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-20(32)30-19-24(23-9-2-3-10-25(23)30)21-13-17-29(18-14-21)15-6-16-31-26-11-4-7-22-8-5-12-27(28(22)26)35(31,33)34/h2-5,7-13,19H,6,14-18H2,1H3.
What are the key properties of 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone?
1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone has a molecular weight of 485.61 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]ethanone is sourced from PubChem (CID 15646699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).