2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid

C25H31ClN4O5S — CID 44624527

IUPAC2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIInChI=1S/C25H31ClN4O5S/c1-17(2)14-22(24(31)32)27-25(33)30-9-8-18-15-21(6-7-23(18)30)36(34,35)29-12-10-28(11-13-29)20-5-3-4-19(26)16-20/h3-7,15-17,22H,8-14H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyVHMFEJZSTGNPGW-UHFFFAOYSA-N
MW535.07 g/mol
LogP3.42
Rot. Bonds7

About 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid

2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 44624527) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid
PubChem CID44624527
Molecular FormulaC25H31ClN4O5S
Molecular Weight535.07 g/mol
Exact Mass534.17
IUPAC Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIInChI=1S/C25H31ClN4O5S/c1-17(2)14-22(24(31)32)27-25(33)30-9-8-18-15-21(6-7-23(18)30)36(34,35)29-12-10-28(11-13-29)20-5-3-4-19(26)16-20/h3-7,15-17,22H,8-14H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyVHMFEJZSTGNPGW-UHFFFAOYSA-N
XLogP3.42
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid (CID 44624527) is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O.
What is the InChIKey of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is VHMFEJZSTGNPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-17(2)14-22(24(31)32)27-25(33)30-9-8-18-15-21(6-7-23(18)30)36(34,35)29-12-10-28(11-13-29)20-5-3-4-19(26)16-20/h3-7,15-17,22H,8-14H2,1-2H3,(H,27,33)(H,31,32).
What are the key properties of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid?
2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 535.07 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 44624527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).