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

C28H29ClN4O5S — CID 44624743

IUPAC2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C28H29ClN4O5S/c29-22-7-4-8-23(19-22)31-13-15-32(16-14-31)39(37,38)24-9-10-26-21(18-24)11-12-33(26)28(36)30-25(27(34)35)17-20-5-2-1-3-6-20/h1-10,18-19,25H,11-17H2,(H,30,36)(H,34,35)
InChIKeyNDDZWILBWZPQMI-UHFFFAOYSA-N
MW569.08 g/mol
LogP3.62
Rot. Bonds7

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

2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 44624743) has the molecular formula C28H29ClN4O5S and a molecular weight of 569.08 g/mol. Its IUPAC name is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID44624743
Molecular FormulaC28H29ClN4O5S
Molecular Weight569.08 g/mol
Exact Mass568.15
IUPAC Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C28H29ClN4O5S/c29-22-7-4-8-23(19-22)31-13-15-32(16-14-31)39(37,38)24-9-10-26-21(18-24)11-12-33(26)28(36)30-25(27(34)35)17-20-5-2-1-3-6-20/h1-10,18-19,25H,11-17H2,(H,30,36)(H,34,35)
InChIKeyNDDZWILBWZPQMI-UHFFFAOYSA-N
XLogP3.62
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.08
LogP ≤ 53.62
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]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid (CID 44624743) is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is NDDZWILBWZPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5S/c29-22-7-4-8-23(19-22)31-13-15-32(16-14-31)39(37,38)24-9-10-26-21(18-24)11-12-33(26)28(36)30-25(27(34)35)17-20-5-2-1-3-6-20/h1-10,18-19,25H,11-17H2,(H,30,36)(H,34,35).
What are the key properties of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid?
2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 569.08 g/mol, XLogP of 3.62, 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]-3-phenylpropanoic acid is sourced from PubChem (CID 44624743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).