4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide

C16H13ClN6O4 — CID 70213650

IUPAC4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cc([N+](=O)[O-])ccn3)c2[nH]1
InChIInChI=1S/C16H13ClN6O4/c1-19-16(18)22-15(24)11-7-9-10(17)2-3-12(14(9)21-11)27-13-6-8(23(25)26)4-5-20-13/h2-7,21H,1H3,(H3,18,19,22,24)
InChIKeyAERZTUPQNDOZDA-UHFFFAOYSA-N
MW388.77 g/mol
LogP2.59
Rot. Bonds4

About 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide

4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide (PubChem CID 70213650) has the molecular formula C16H13ClN6O4 and a molecular weight of 388.77 g/mol. Its IUPAC name is 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide
PubChem CID70213650
Molecular FormulaC16H13ClN6O4
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Name4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cc([N+](=O)[O-])ccn3)c2[nH]1
InChIInChI=1S/C16H13ClN6O4/c1-19-16(18)22-15(24)11-7-9-10(17)2-3-12(14(9)21-11)27-13-6-8(23(25)26)4-5-20-13/h2-7,21H,1H3,(H3,18,19,22,24)
InChIKeyAERZTUPQNDOZDA-UHFFFAOYSA-N
XLogP2.59
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide (CID 70213650) is 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cc([N+](=O)[O-])ccn3)c2[nH]1.
What is the InChIKey of 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide?
The InChIKey is AERZTUPQNDOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O4/c1-19-16(18)22-15(24)11-7-9-10(17)2-3-12(14(9)21-11)27-13-6-8(23(25)26)4-5-20-13/h2-7,21H,1H3,(H3,18,19,22,24).
What are the key properties of 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide?
4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide has a molecular weight of 388.77 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 70213650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).