3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide

C24H27BrN4O2 — CID 10163025

IUPAC3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
SMILESO=C1Nc2ccc(Br)cc2/C1=C/c1[nH]c(C(=O)NCCN2CCCC2)c2c1CCCC2
InChIInChI=1S/C24H27BrN4O2/c25-15-7-8-20-18(13-15)19(23(30)28-20)14-21-16-5-1-2-6-17(16)22(27-21)24(31)26-9-12-29-10-3-4-11-29/h7-8,13-14,27H,1-6,9-12H2,(H,26,31)(H,28,30)/b19-14-
InChIKeyTUSBYWBJXVZXPQ-RGEXLXHISA-N
MW483.41 g/mol
LogP3.97
Rot. Bonds5

About 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide

3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide (PubChem CID 10163025) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
PubChem CID10163025
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
SMILESO=C1Nc2ccc(Br)cc2/C1=C/c1[nH]c(C(=O)NCCN2CCCC2)c2c1CCCC2
InChIInChI=1S/C24H27BrN4O2/c25-15-7-8-20-18(13-15)19(23(30)28-20)14-21-16-5-1-2-6-17(16)22(27-21)24(31)26-9-12-29-10-3-4-11-29/h7-8,13-14,27H,1-6,9-12H2,(H,26,31)(H,28,30)/b19-14-
InChIKeyTUSBYWBJXVZXPQ-RGEXLXHISA-N
XLogP3.97
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 59069548
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide
CID 67281628
4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 72538950
2-[5-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 58779624
2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72509202
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 142189956
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123861147
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 68655540
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
The IUPAC name of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide (CID 10163025) is 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide.
What is the SMILES notation for 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
The canonical SMILES for 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide is O=C1Nc2ccc(Br)cc2/C1=C/c1[nH]c(C(=O)NCCN2CCCC2)c2c1CCCC2.
What is the InChIKey of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
The InChIKey is TUSBYWBJXVZXPQ-RGEXLXHISA-N. The full InChI is InChI=1S/C24H27BrN4O2/c25-15-7-8-20-18(13-15)19(23(30)28-20)14-21-16-5-1-2-6-17(16)22(27-21)24(31)26-9-12-29-10-3-4-11-29/h7-8,13-14,27H,1-6,9-12H2,(H,26,31)(H,28,30)/b19-14-.
What are the key properties of 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide?
3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide has a molecular weight of 483.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide is sourced from PubChem (CID 10163025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).