1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide

C29H23F2N5O3 — CID 66991088

IUPAC1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide
SMILESCN(c1ccc(F)c(F)c1)n1cccc(C(=O)NC/C=C/c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1=O
InChIInChI=1S/C29H23F2N5O3/c1-35(20-9-11-24(30)25(31)17-20)36-14-4-7-22(29(36)39)27(37)33-13-2-5-18-8-10-21-23(16-19-6-3-12-32-19)28(38)34-26(21)15-18/h2-12,14-17,32H,13H2,1H3,(H,33,37)(H,34,38)/b5-2+,23-16-
InChIKeySQSCISCTDXJCJM-HQQKZDCVSA-N
MW527.53 g/mol
LogP4.29
Rot. Bonds7

About 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide

1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide (PubChem CID 66991088) has the molecular formula C29H23F2N5O3 and a molecular weight of 527.53 g/mol. Its IUPAC name is 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide
PubChem CID66991088
Molecular FormulaC29H23F2N5O3
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC Name1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide
SMILESCN(c1ccc(F)c(F)c1)n1cccc(C(=O)NC/C=C/c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1=O
InChIInChI=1S/C29H23F2N5O3/c1-35(20-9-11-24(30)25(31)17-20)36-14-4-7-22(29(36)39)27(37)33-13-2-5-18-8-10-21-23(16-19-6-3-12-32-19)28(38)34-26(21)15-18/h2-12,14-17,32H,13H2,1H3,(H,33,37)(H,34,38)/b5-2+,23-16-
InChIKeySQSCISCTDXJCJM-HQQKZDCVSA-N
XLogP4.29
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide?
The IUPAC name of 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide (CID 66991088) is 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide?
The canonical SMILES for 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide is CN(c1ccc(F)c(F)c1)n1cccc(C(=O)NC/C=C/c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1=O.
What is the InChIKey of 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide?
The InChIKey is SQSCISCTDXJCJM-HQQKZDCVSA-N. The full InChI is InChI=1S/C29H23F2N5O3/c1-35(20-9-11-24(30)25(31)17-20)36-14-4-7-22(29(36)39)27(37)33-13-2-5-18-8-10-21-23(16-19-6-3-12-32-19)28(38)34-26(21)15-18/h2-12,14-17,32H,13H2,1H3,(H,33,37)(H,34,38)/b5-2+,23-16-.
What are the key properties of 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide?
1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide has a molecular weight of 527.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide is sourced from PubChem (CID 66991088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).