5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C32H38N4O3 — CID 59069600

IUPAC5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN2CCCC2)c1C
InChIInChI=1S/C32H38N4O3/c1-19(2)22-9-11-29(39-5)25(16-22)23-8-10-24-26(31(37)35-28(24)17-23)18-27-20(3)30(21(4)34-27)32(38)33-12-15-36-13-6-7-14-36/h8-11,16-19,34H,6-7,12-15H2,1-5H3,(H,33,38)(H,35,37)/b26-18-
InChIKeyJTQVKBNJDLKONS-ITYLOYPMSA-N
MW526.68 g/mol
LogP5.75
Rot. Bonds8

About 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 59069600) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID59069600
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN2CCCC2)c1C
InChIInChI=1S/C32H38N4O3/c1-19(2)22-9-11-29(39-5)25(16-22)23-8-10-24-26(31(37)35-28(24)17-23)18-27-20(3)30(21(4)34-27)32(38)33-12-15-36-13-6-7-14-36/h8-11,16-19,34H,6-7,12-15H2,1-5H3,(H,33,38)(H,35,37)/b26-18-
InChIKeyJTQVKBNJDLKONS-ITYLOYPMSA-N
XLogP5.75
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 59069600) is 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is COc1ccc(C(C)C)cc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN2CCCC2)c1C.
What is the InChIKey of 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is JTQVKBNJDLKONS-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-19(2)22-9-11-29(39-5)25(16-22)23-8-10-24-26(31(37)35-28(24)17-23)18-27-20(3)30(21(4)34-27)32(38)33-12-15-36-13-6-7-14-36/h8-11,16-19,34H,6-7,12-15H2,1-5H3,(H,33,38)(H,35,37)/b26-18-.
What are the key properties of 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59069600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).