5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide

About 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide

5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 59077481) has the molecular formula C26H25N7O4S and a molecular weight of 531.60 g/mol. Its IUPAC name is 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID	59077481
Molecular Formula	C26H25N7O4S
Molecular Weight	531.60 g/mol
Exact Mass	531.17
IUPAC Name	5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4)cc32)c(C)c1C(=O)NCCc1nn[nH]n1
InChI	InChI=1S/C26H25N7O4S/c1-15-22(28-16(2)24(15)26(35)27-11-10-23-30-32-33-31-23)13-20-19-12-18(8-9-21(19)29-25(20)34)38(36,37)14-17-6-4-3-5-7-17/h3-9,12-13,28H,10-11,14H2,1-2H3,(H,27,35)(H,29,34)(H,30,31,32,33)/b20-13-
InChIKey	RRTKGTIPKQMXRI-MOSHPQCFSA-N
XLogP	2.58
TPSA	162.59 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 59077481) is 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4)cc32)c(C)c1C(=O)NCCc1nn[nH]n1.

What is the InChIKey of 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?

The InChIKey is RRTKGTIPKQMXRI-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H25N7O4S/c1-15-22(28-16(2)24(15)26(35)27-11-10-23-30-32-33-31-23)13-20-19-12-18(8-9-21(19)29-25(20)34)38(36,37)14-17-6-4-3-5-7-17/h3-9,12-13,28H,10-11,14H2,1-2H3,(H,27,35)(H,29,34)(H,30,31,32,33)/b20-13-.

What are the key properties of 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide?

5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59077481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).