2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid

C27H29ClN4O5S — CID 90741815

IUPAC2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
SMILESC=C(C=CC=C(C)Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)Nc2ccccc2C(=O)O)CC1
InChIInChI=1S/C27H29ClN4O5S/c1-19(28)6-5-7-20(2)30-14-16-31(17-15-30)38(36,37)22-10-11-25-21(18-22)12-13-32(25)27(35)29-24-9-4-3-8-23(24)26(33)34/h3-11,18H,2,12-17H2,1H3,(H,29,35)(H,33,34)
InChIKeyYIJAZFDXSXLJAN-UHFFFAOYSA-N
MW557.07 g/mol
LogP4.50
Rot. Bonds7

About 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid

2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid (PubChem CID 90741815) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
PubChem CID90741815
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
SMILESC=C(C=CC=C(C)Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)Nc2ccccc2C(=O)O)CC1
InChIInChI=1S/C27H29ClN4O5S/c1-19(28)6-5-7-20(2)30-14-16-31(17-15-30)38(36,37)22-10-11-25-21(18-22)12-13-32(25)27(35)29-24-9-4-3-8-23(24)26(33)34/h3-11,18H,2,12-17H2,1H3,(H,29,35)(H,33,34)
InChIKeyYIJAZFDXSXLJAN-UHFFFAOYSA-N
XLogP4.50
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid (CID 90741815) is 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid is C=C(C=CC=C(C)Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)Nc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The InChIKey is YIJAZFDXSXLJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-19(28)6-5-7-20(2)30-14-16-31(17-15-30)38(36,37)22-10-11-25-21(18-22)12-13-32(25)27(35)29-24-9-4-3-8-23(24)26(33)34/h3-11,18H,2,12-17H2,1H3,(H,29,35)(H,33,34).
What are the key properties of 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid has a molecular weight of 557.07 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(6-chlorohepta-1,3,5-trien-2-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).