1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide

C29H27ClFN5O3 — CID 172863351

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide (PubChem CID 172863351) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide
• PubChem CID: 172863351
• Molecular Formula: C29H27ClFN5O3
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide
• SMILES: O=C(CN(C(=O)Cn1ccc2cc(C(=O)NCc3ccccn3)ccc21)C1CC1)NCc1cccc(Cl)c1F
• InChI: InChI=1S/C29H27ClFN5O3/c30-24-6-3-4-21(28(24)31)15-33-26(37)17-36(23-8-9-23)27(38)18-35-13-11-19-14-20(7-10-25(19)35)29(39)34-16-22-5-1-2-12-32-22/h1-7,10-14,23H,8-9,15-18H2,(H,33,37)(H,34,39)
• InChIKey: ZQPWZNIHLWNUAB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?

The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide (CID 172863351) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide.

What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?

The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide is O=C(CN(C(=O)Cn1ccc2cc(C(=O)NCc3ccccn3)ccc21)C1CC1)NCc1cccc(Cl)c1F.

What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?

The InChIKey is ZQPWZNIHLWNUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c30-24-6-3-4-21(28(24)31)15-33-26(37)17-36(23-8-9-23)27(38)18-35-13-11-19-14-20(7-10-25(19)35)29(39)34-16-22-5-1-2-12-32-22/h1-7,10-14,23H,8-9,15-18H2,(H,33,37)(H,34,39).

What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide has a molecular weight of 548.02 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide is sourced from PubChem (CID 172863351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).