5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine

C24H29Cl2N5 — CID 146388126

About 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine

5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine (PubChem CID 146388126) has the molecular formula C24H29Cl2N5 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine
• PubChem CID: 146388126
• Molecular Formula: C24H29Cl2N5
• Molecular Weight: 458.44 g/mol
• Exact Mass: 457.18
• IUPAC Name: 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine
• SMILES: Cc1nc(NCCN2CCc3c([nH]c4ccc(Cl)cc34)C2C2CCCN2C)ccc1Cl
• InChI: InChI=1S/C24H29Cl2N5/c1-15-19(26)6-8-22(28-15)27-10-13-31-12-9-17-18-14-16(25)5-7-20(18)29-23(17)24(31)21-4-3-11-30(21)2/h5-8,14,21,24,29H,3-4,9-13H2,1-2H3,(H,27,28)
• InChIKey: KRRGGCLMNVQFCN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 47.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine?

The IUPAC name of 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine (CID 146388126) is 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine.

What is the SMILES notation for 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine?

The canonical SMILES for 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine is Cc1nc(NCCN2CCc3c([nH]c4ccc(Cl)cc34)C2C2CCCN2C)ccc1Cl.

What is the InChIKey of 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine?

The InChIKey is KRRGGCLMNVQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5/c1-15-19(26)6-8-22(28-15)27-10-13-31-12-9-17-18-14-16(25)5-7-20(18)29-23(17)24(31)21-4-3-11-30(21)2/h5-8,14,21,24,29H,3-4,9-13H2,1-2H3,(H,27,28).

What are the key properties of 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine?

5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine has a molecular weight of 458.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[6-chloro-1-(1-methylpyrrolidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-6-methylpyridin-2-amine is sourced from PubChem (CID 146388126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).