2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide

C25H21ClN6O2 — CID 10183853

IUPAC2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCn2ccnn2)c(/C=C2\C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1
InChIInChI=1S/C25H21ClN6O2/c1-15-12-19(24(33)27-8-10-32-11-9-28-31-32)22(29-15)14-20-23-18(16-4-2-5-17(26)13-16)6-3-7-21(23)30-25(20)34/h2-7,9,11-14,29H,8,10H2,1H3,(H,27,33)(H,30,34)/b20-14-
InChIKeyQFBVFXVKRWTEDQ-ZHZULCJRSA-N
MW472.94 g/mol
LogP4.16
Rot. Bonds6

About 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide

2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 10183853) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID10183853
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCn2ccnn2)c(/C=C2\C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1
InChIInChI=1S/C25H21ClN6O2/c1-15-12-19(24(33)27-8-10-32-11-9-28-31-32)22(29-15)14-20-23-18(16-4-2-5-17(26)13-16)6-3-7-21(23)30-25(20)34/h2-7,9,11-14,29H,8,10H2,1H3,(H,27,33)(H,30,34)/b20-14-
InChIKeyQFBVFXVKRWTEDQ-ZHZULCJRSA-N
XLogP4.16
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.16
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 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 10183853) is 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCn2ccnn2)c(/C=C2\C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1.
What is the InChIKey of 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is QFBVFXVKRWTEDQ-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-15-12-19(24(33)27-8-10-32-11-9-28-31-32)22(29-15)14-20-23-18(16-4-2-5-17(26)13-16)6-3-7-21(23)30-25(20)34/h2-7,9,11-14,29H,8,10H2,1H3,(H,27,33)(H,30,34)/b20-14-.
What are the key properties of 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 472.94 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10183853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).