5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid

C27H24ClFN8O6 — CID 162717214

About 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 162717214) has the molecular formula C27H24ClFN8O6 and a molecular weight of 610.99 g/mol. Its IUPAC name is 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 162717214
• Molecular Formula: C27H24ClFN8O6
• Molecular Weight: 610.99 g/mol
• Exact Mass: 610.15
• IUPAC Name: 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid
• SMILES: O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](CC(=O)N1CCOCC1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
• InChI: InChI=1S/C27H24ClFN8O6/c28-18-3-5-22(37-14-30-34-35-37)17(25(18)29)2-6-23(38)33-20(13-24(39)36-7-9-43-10-8-36)26(40)31-16-1-4-19-15(11-16)12-21(32-19)27(41)42/h1-6,11-12,14,20,32H,7-10,13H2,(H,31,40)(H,33,38)(H,41,42)/b6-2+/t20-/m0/s1
• InChIKey: VWXGERXACMASEO-WGWFWPIXSA-N
• XLogP: 2.02
• TPSA: 184.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.99
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid (CID 162717214) is 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](CC(=O)N1CCOCC1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1.

What is the InChIKey of 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is VWXGERXACMASEO-WGWFWPIXSA-N. The full InChI is InChI=1S/C27H24ClFN8O6/c28-18-3-5-22(37-14-30-34-35-37)17(25(18)29)2-6-23(38)33-20(13-24(39)36-7-9-43-10-8-36)26(40)31-16-1-4-19-15(11-16)12-21(32-19)27(41)42/h1-6,11-12,14,20,32H,7-10,13H2,(H,31,40)(H,33,38)(H,41,42)/b6-2+/t20-/m0/s1.

What are the key properties of 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 610.99 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162717214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).