1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide

C29H25F2N5O3 — CID 67184026

IUPAC1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC/C=C/c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C29H25F2N5O3/c1-17-26(29(39)36(35(17)2)16-19-8-10-23(30)24(31)13-19)28(38)33-12-3-5-18-7-9-21-22(15-20-6-4-11-32-20)27(37)34-25(21)14-18/h3-11,13-15,32H,12,16H2,1-2H3,(H,33,38)(H,34,37)/b5-3+,22-15-
InChIKeyPFRVUHAOOCLVEX-QCZGYQJOSA-N
MW529.55 g/mol
LogP4.09
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide (PubChem CID 67184026) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide
PubChem CID67184026
Molecular FormulaC29H25F2N5O3
Molecular Weight529.55 g/mol
Exact Mass529.19
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC/C=C/c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C29H25F2N5O3/c1-17-26(29(39)36(35(17)2)16-19-8-10-23(30)24(31)13-19)28(38)33-12-3-5-18-7-9-21-22(15-20-6-4-11-32-20)27(37)34-25(21)14-18/h3-11,13-15,32H,12,16H2,1-2H3,(H,33,38)(H,34,37)/b5-3+,22-15-
InChIKeyPFRVUHAOOCLVEX-QCZGYQJOSA-N
XLogP4.09
TPSA100.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide (CID 67184026) is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide is Cc1c(C(=O)NC/C=C/c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide?
The InChIKey is PFRVUHAOOCLVEX-QCZGYQJOSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-17-26(29(39)36(35(17)2)16-19-8-10-23(30)24(31)13-19)28(38)33-12-3-5-18-7-9-21-22(15-20-6-4-11-32-20)27(37)34-25(21)14-18/h3-11,13-15,32H,12,16H2,1-2H3,(H,33,38)(H,34,37)/b5-3+,22-15-.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide is sourced from PubChem (CID 67184026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).