trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide

C22H22N4O4 — CID 135829498

About trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide (PubChem CID 135829498) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide
• PubChem CID: 135829498
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide
• SMILES: CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
• InChI: InChI=1S/C22H22N4O4/c1-22(2,3)13-6-4-12(5-7-13)15-11-16(15)20(27)25-24-19-17-10-14(26(29)30)8-9-18(17)23-21(19)28/h4-10,15-16,23,28H,11H2,1-3H3/b25-24+/t15-,16+/m0/s1
• InChIKey: GLMMDSQQRUSVPO-VGLIGUEGSA-N
• XLogP: 5.49
• TPSA: 120.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide (CID 135829498) is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.

What is the InChIKey of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide?

The InChIKey is GLMMDSQQRUSVPO-VGLIGUEGSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-22(2,3)13-6-4-12(5-7-13)15-11-16(15)20(27)25-24-19-17-10-14(26(29)30)8-9-18(17)23-21(19)28/h4-10,15-16,23,28H,11H2,1-3H3/b25-24+/t15-,16+/m0/s1.

What are the key properties of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide?

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]cyclopropane-1-carboxamide is sourced from PubChem (CID 135829498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).