5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C48H42N8O5S2 — CID 139454642

IUPAC5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCNCc4ccc(-c5nc(-c6ccc7c(c6)/C(=C/c6[nH]c(C)c(C(=O)O)c6C)C(=O)N7)cs5)cc4)c2C)C(=O)N3)cs1
InChIInChI=1S/C48H42N8O5S2/c1-23-38(18-34-32-16-30(40-21-62-27(5)53-40)10-12-36(32)54-44(34)57)51-25(3)42(23)46(59)50-15-14-49-20-28-6-8-29(9-7-28)47-56-41(22-63-47)31-11-13-37-33(17-31)35(45(58)55-37)19-39-24(2)43(48(60)61)26(4)52-39/h6-13,16-19,21-22,49,51-52H,14-15,20H2,1-5H3,(H,50,59)(H,54,57)(H,55,58)(H,60,61)/b34-18-,35-19-
InChIKeyNZSKPPPHQGQSDK-OQWDZDEYSA-N
MW875.05 g/mol
LogP9.00
Rot. Bonds12

About 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 139454642) has the molecular formula C48H42N8O5S2 and a molecular weight of 875.05 g/mol. Its IUPAC name is 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID139454642
Molecular FormulaC48H42N8O5S2
Molecular Weight875.05 g/mol
Exact Mass874.27
IUPAC Name5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCNCc4ccc(-c5nc(-c6ccc7c(c6)/C(=C/c6[nH]c(C)c(C(=O)O)c6C)C(=O)N7)cs5)cc4)c2C)C(=O)N3)cs1
InChIInChI=1S/C48H42N8O5S2/c1-23-38(18-34-32-16-30(40-21-62-27(5)53-40)10-12-36(32)54-44(34)57)51-25(3)42(23)46(59)50-15-14-49-20-28-6-8-29(9-7-28)47-56-41(22-63-47)31-11-13-37-33(17-31)35(45(58)55-37)19-39-24(2)43(48(60)61)26(4)52-39/h6-13,16-19,21-22,49,51-52H,14-15,20H2,1-5H3,(H,50,59)(H,54,57)(H,55,58)(H,60,61)/b34-18-,35-19-
InChIKeyNZSKPPPHQGQSDK-OQWDZDEYSA-N
XLogP9.00
TPSA193.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.05
LogP ≤ 59.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 139454642) is 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCNCc4ccc(-c5nc(-c6ccc7c(c6)/C(=C/c6[nH]c(C)c(C(=O)O)c6C)C(=O)N7)cs5)cc4)c2C)C(=O)N3)cs1.
What is the InChIKey of 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is NZSKPPPHQGQSDK-OQWDZDEYSA-N. The full InChI is InChI=1S/C48H42N8O5S2/c1-23-38(18-34-32-16-30(40-21-62-27(5)53-40)10-12-36(32)54-44(34)57)51-25(3)42(23)46(59)50-15-14-49-20-28-6-8-29(9-7-28)47-56-41(22-63-47)31-11-13-37-33(17-31)35(45(58)55-37)19-39-24(2)43(48(60)61)26(4)52-39/h6-13,16-19,21-22,49,51-52H,14-15,20H2,1-5H3,(H,50,59)(H,54,57)(H,55,58)(H,60,61)/b34-18-,35-19-.
What are the key properties of 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 875.05 g/mol, XLogP of 9.00, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-[2-[4-[[2-[[2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carbonyl]amino]ethylamino]methyl]phenyl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 139454642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).