4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline

C₇₂H₈₅ClFN₉ — CID 157071000

About 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline

4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline (PubChem CID 157071000) has the molecular formula C₇₂H₈₅ClFN₉ and a molecular weight of 1130.99 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
• PubChem CID: 157071000
• Molecular Formula: C₇₂H₈₅ClFN₉
• Molecular Weight: 1130.99 g/mol
• Exact Mass: 1129.66
• IUPAC Name: 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
• SMILES: CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(Cl)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(F)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccccc1)n2CC
• InChI: InChI=1S/C24H28ClN3.C24H28FN3.C24H29N3/c2*1-4-27(5-2)18-19-9-7-11-24-23(19)17-22(28(24)6-3)10-8-16-26-21-14-12-20(25)13-15-21;1-4-26(5-2)19-20-12-10-16-24-23(20)18-22(27(24)6-3)15-11-17-25-21-13-8-7-9-14-21/h2*7,9,11-15,17,26H,4-6,16,18H2,1-3H3;7-10,12-14,16,18,25H,4-6,17,19H2,1-3H3
• InChIKey: ACKUHYQVGDCYIN-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 60.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.99
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?

The IUPAC name of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline (CID 157071000) is 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline.

What is the SMILES notation for 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?

The canonical SMILES for 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline is CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(Cl)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(F)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccccc1)n2CC.

What is the InChIKey of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?

The InChIKey is ACKUHYQVGDCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3.C24H28FN3.C24H29N3/c2*1-4-27(5-2)18-19-9-7-11-24-23(19)17-22(28(24)6-3)10-8-16-26-21-14-12-20(25)13-15-21;1-4-26(5-2)19-20-12-10-16-24-23(20)18-22(27(24)6-3)15-11-17-25-21-13-8-7-9-14-21/h2*7,9,11-15,17,26H,4-6,16,18H2,1-3H3;7-10,12-14,16,18,25H,4-6,17,19H2,1-3H3.

What are the key properties of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?

4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline has a molecular weight of 1130.99 g/mol, XLogP of 15.69, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline is sourced from PubChem (CID 157071000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157071000 — identifiers, structure, computed properties (public domain)

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