(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide

C26H26N4O4 — CID 168832236

IUPAC(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](c4ccccc4)C(C)C)cc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O4/c1-14(2)23(17-8-6-5-7-9-17)29-25(31)18-10-11-21-19(12-18)20(26(32)28-21)13-22-15(3)24(30(33)34)16(4)27-22/h5-14,23,27H,1-4H3,(H,28,32)(H,29,31)/b20-13-/t23-/m1/s1
InChIKeySMPWJQUOCAIOQE-JPFXZVHCSA-N
MW458.52 g/mol
LogP5.16
Rot. Bonds6

About (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide

(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 168832236) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide
PubChem CID168832236
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](c4ccccc4)C(C)C)cc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O4/c1-14(2)23(17-8-6-5-7-9-17)29-25(31)18-10-11-21-19(12-18)20(26(32)28-21)13-22-15(3)24(30(33)34)16(4)27-22/h5-14,23,27H,1-4H3,(H,28,32)(H,29,31)/b20-13-/t23-/m1/s1
InChIKeySMPWJQUOCAIOQE-JPFXZVHCSA-N
XLogP5.16
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide (CID 168832236) is (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](c4ccccc4)C(C)C)cc32)c(C)c1[N+](=O)[O-].
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?
The InChIKey is SMPWJQUOCAIOQE-JPFXZVHCSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-14(2)23(17-8-6-5-7-9-17)29-25(31)18-10-11-21-19(12-18)20(26(32)28-21)13-22-15(3)24(30(33)34)16(4)27-22/h5-14,23,27H,1-4H3,(H,28,32)(H,29,31)/b20-13-/t23-/m1/s1.
What are the key properties of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?
(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 168832236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).