2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole

C25H27ClN4 — CID 143779143

About 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole

2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole (PubChem CID 143779143) has the molecular formula C25H27ClN4 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole.

Molecular Properties

• Compound Name: 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole
• PubChem CID: 143779143
• Molecular Formula: C25H27ClN4
• Molecular Weight: 418.97 g/mol
• Exact Mass: 418.19
• IUPAC Name: 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole
• SMILES: CCc1c[nH]c2ccccc12.Cc1cc(Nc2ccnc3c2CCC3)c(Cl)cc1N
• InChI: InChI=1S/C15H16ClN3.C10H11N/c1-9-7-15(11(16)8-12(9)17)19-14-5-6-18-13-4-2-3-10(13)14;1-2-8-7-11-10-6-4-3-5-9(8)10/h5-8H,2-4,17H2,1H3,(H,18,19);3-7,11H,2H2,1H3
• InChIKey: FIFWSNWYYPURCS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 66.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.97
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole?

The IUPAC name of 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole (CID 143779143) is 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole.

What is the SMILES notation for 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole?

The canonical SMILES for 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole is CCc1c[nH]c2ccccc12.Cc1cc(Nc2ccnc3c2CCC3)c(Cl)cc1N.

What is the InChIKey of 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole?

The InChIKey is FIFWSNWYYPURCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3.C10H11N/c1-9-7-15(11(16)8-12(9)17)19-14-5-6-18-13-4-2-3-10(13)14;1-2-8-7-11-10-6-4-3-5-9(8)10/h5-8H,2-4,17H2,1H3,(H,18,19);3-7,11H,2H2,1H3.

What are the key properties of 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole?

2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole has a molecular weight of 418.97 g/mol, XLogP of 6.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methylbenzene-1,4-diamine;3-ethyl-1H-indole is sourced from PubChem (CID 143779143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).