(7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide

C25H29FN4O2 — CID 59376026

IUPAC(7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCc1[nH]c2c(c1C(=O)NCCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H29FN4O2/c1-15-21(24(31)27-10-5-13-30-11-2-3-12-30)17-6-4-7-18(23(17)28-15)22-19-14-16(26)8-9-20(19)29-25(22)32/h8-9,14,28H,2-7,10-13H2,1H3,(H,27,31)(H,29,32)/b22-18-
InChIKeyJEGKVDSRNBUXAN-PYCFMQQDSA-N
MW436.53 g/mol
LogP3.88
Rot. Bonds5

About (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide

(7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide (PubChem CID 59376026) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide.

Molecular Properties

Compound Name(7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide
PubChem CID59376026
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCc1[nH]c2c(c1C(=O)NCCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H29FN4O2/c1-15-21(24(31)27-10-5-13-30-11-2-3-12-30)17-6-4-7-18(23(17)28-15)22-19-14-16(26)8-9-20(19)29-25(22)32/h8-9,14,28H,2-7,10-13H2,1H3,(H,27,31)(H,29,32)/b22-18-
InChIKeyJEGKVDSRNBUXAN-PYCFMQQDSA-N
XLogP3.88
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide?
The IUPAC name of (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide (CID 59376026) is (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide.
What is the SMILES notation for (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide?
The canonical SMILES for (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide is Cc1[nH]c2c(c1C(=O)NCCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide?
The InChIKey is JEGKVDSRNBUXAN-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-15-21(24(31)27-10-5-13-30-11-2-3-12-30)17-6-4-7-18(23(17)28-15)22-19-14-16(26)8-9-20(19)29-25(22)32/h8-9,14,28H,2-7,10-13H2,1H3,(H,27,31)(H,29,32)/b22-18-.
What are the key properties of (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide?
(7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)-1,4,5,6-tetrahydroindole-3-carboxamide is sourced from PubChem (CID 59376026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).