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

C24H29ClN4O5S — CID 44624456

IUPAC2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIInChI=1S/C24H29ClN4O5S/c1-16(2)22(23(30)31)26-24(32)29-9-8-17-14-20(6-7-21(17)29)35(33,34)28-12-10-27(11-13-28)19-5-3-4-18(25)15-19/h3-7,14-16,22H,8-13H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyNGJXJZNWJPPFMG-UHFFFAOYSA-N
MW521.04 g/mol
LogP3.03
Rot. Bonds6

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

2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 44624456) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid
PubChem CID44624456
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIInChI=1S/C24H29ClN4O5S/c1-16(2)22(23(30)31)26-24(32)29-9-8-17-14-20(6-7-21(17)29)35(33,34)28-12-10-27(11-13-28)19-5-3-4-18(25)15-19/h3-7,14-16,22H,8-13H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyNGJXJZNWJPPFMG-UHFFFAOYSA-N
XLogP3.03
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.03
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-methylbutanoic acid?
The IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid (CID 44624456) is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(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]-3-methylbutanoic acid?
The InChIKey is NGJXJZNWJPPFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-16(2)22(23(30)31)26-24(32)29-9-8-17-14-20(6-7-21(17)29)35(33,34)28-12-10-27(11-13-28)19-5-3-4-18(25)15-19/h3-7,14-16,22H,8-13H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid?
2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 521.04 g/mol, XLogP of 3.03, 6 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-methylbutanoic acid is sourced from PubChem (CID 44624456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).