N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide

C22H16ClF2N3O6 — CID 1262802

About N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide

N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 1262802) has the molecular formula C22H16ClF2N3O6 and a molecular weight of 491.83 g/mol. Its IUPAC name is N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide
• PubChem CID: 1262802
• Molecular Formula: C22H16ClF2N3O6
• Molecular Weight: 491.83 g/mol
• Exact Mass: 491.07
• IUPAC Name: N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide
• SMILES: Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
• InChI: InChI=1S/C22H16ClF2N3O6/c1-11-15(16-10-14(34-22(23,24)25)3-4-18(16)27-11)6-7-26-20(29)17-9-12-8-13(28(31)32)2-5-19(12)33-21(17)30/h2-5,8-10,27H,6-7H2,1H3,(H,26,29)
• InChIKey: JDGBTDXOPAHYFA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 127.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.83
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide?

The IUPAC name of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide (CID 1262802) is N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide is Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O.

What is the InChIKey of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide?

The InChIKey is JDGBTDXOPAHYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O6/c1-11-15(16-10-14(34-22(23,24)25)3-4-18(16)27-11)6-7-26-20(29)17-9-12-8-13(28(31)32)2-5-19(12)33-21(17)30/h2-5,8-10,27H,6-7H2,1H3,(H,26,29).

What are the key properties of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide?

N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 491.83 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1262802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).