4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid

C32H33FN4O4 — CID 90209637

IUPAC4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1/C(C=O)=C(/Nc1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccc(F)cc1
InChIInChI=1S/C32H33FN4O4/c1-21-17-24(32(40)41)5-9-27(21)28(20-38)31(22-3-6-25(33)7-4-22)34-26-8-10-29-23(18-26)11-12-37(29)30(39)19-36-15-13-35(2)14-16-36/h3-10,17-18,20,34H,11-16,19H2,1-2H3,(H,40,41)/b31-28+
InChIKeyXDAFFDOSTCLLKE-CCFHIKDMSA-N
MW556.64 g/mol
LogP4.15
Rot. Bonds8

About 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid

4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid (PubChem CID 90209637) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid
PubChem CID90209637
Molecular FormulaC32H33FN4O4
Molecular Weight556.64 g/mol
Exact Mass556.25
IUPAC Name4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1/C(C=O)=C(/Nc1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccc(F)cc1
InChIInChI=1S/C32H33FN4O4/c1-21-17-24(32(40)41)5-9-27(21)28(20-38)31(22-3-6-25(33)7-4-22)34-26-8-10-29-23(18-26)11-12-37(29)30(39)19-36-15-13-35(2)14-16-36/h3-10,17-18,20,34H,11-16,19H2,1-2H3,(H,40,41)/b31-28+
InChIKeyXDAFFDOSTCLLKE-CCFHIKDMSA-N
XLogP4.15
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid (CID 90209637) is 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1/C(C=O)=C(/Nc1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid?
The InChIKey is XDAFFDOSTCLLKE-CCFHIKDMSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-21-17-24(32(40)41)5-9-27(21)28(20-38)31(22-3-6-25(33)7-4-22)34-26-8-10-29-23(18-26)11-12-37(29)30(39)19-36-15-13-35(2)14-16-36/h3-10,17-18,20,34H,11-16,19H2,1-2H3,(H,40,41)/b31-28+.
What are the key properties of 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid?
4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid has a molecular weight of 556.64 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 90209637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).