2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine

C26H27ClN4 — CID 143779151

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

2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine (PubChem CID 143779151) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine
• PubChem CID: 143779151
• Molecular Formula: C26H27ClN4
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.19
• IUPAC Name: 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine
• SMILES: Cc1cc(Nc2ccnc3c2CCC3)c(Cl)cc1NCCc1c[nH]c2c(C)cccc12
• InChI: InChI=1S/C26H27ClN4/c1-16-5-3-6-19-18(15-30-26(16)19)9-11-29-24-14-21(27)25(13-17(24)2)31-23-10-12-28-22-8-4-7-20(22)23/h3,5-6,10,12-15,29-30H,4,7-9,11H2,1-2H3,(H,28,31)
• InChIKey: AFNLTJFMZMDNOX-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 52.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', '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-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine?

The IUPAC name of 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine (CID 143779151) is 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine.

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

The canonical SMILES for 2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine is Cc1cc(Nc2ccnc3c2CCC3)c(Cl)cc1NCCc1c[nH]c2c(C)cccc12.

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

The InChIKey is AFNLTJFMZMDNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4/c1-16-5-3-6-19-18(15-30-26(16)19)9-11-29-24-14-21(27)25(13-17(24)2)31-23-10-12-28-22-8-4-7-20(22)23/h3,5-6,10,12-15,29-30H,4,7-9,11H2,1-2H3,(H,28,31).

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

2-chloro-1-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine has a molecular weight of 430.98 g/mol, XLogP of 6.72, 6 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-methyl-4-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 143779151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).