N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide

C22H13N3O6 — CID 135427987

IUPACN-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)/N=N/c4c(O)[nH]c5ccccc45)c(=O)oc3c2c1
InChIInChI=1S/C22H13N3O6/c1-10-6-7-16-12(8-10)18-13(21(28)30-16)9-14(22(29)31-18)19(26)25-24-17-11-4-2-3-5-15(11)23-20(17)27/h2-9,23,27H,1H3/b25-24+
InChIKeyIPQKJPRGGXLLIT-OCOZRVBESA-N
MW415.36 g/mol
LogP4.32
Rot. Bonds2

About N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide

N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide (PubChem CID 135427987) has the molecular formula C22H13N3O6 and a molecular weight of 415.36 g/mol. Its IUPAC name is N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
PubChem CID135427987
Molecular FormulaC22H13N3O6
Molecular Weight415.36 g/mol
Exact Mass415.08
IUPAC NameN-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)/N=N/c4c(O)[nH]c5ccccc45)c(=O)oc3c2c1
InChIInChI=1S/C22H13N3O6/c1-10-6-7-16-12(8-10)18-13(21(28)30-16)9-14(22(29)31-18)19(26)25-24-17-11-4-2-3-5-15(11)23-20(17)27/h2-9,23,27H,1H3/b25-24+
InChIKeyIPQKJPRGGXLLIT-OCOZRVBESA-N
XLogP4.32
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 747707
2-chloro-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]benzamide
CID 788827
N-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylbenzamide
CID 749780
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-iodobenzamide
CID 615744
N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-[(4-methylbenzoyl)amino]benzamide
CID 136961535
3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 3249407
2-(2,4-dimethylphenoxy)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 3504473
2-hexoxy-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 578620
2-hydroxy-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-nitrobenzamide
CID 135976516
2-ethyl-N-[(2-hydroxy-1H-indol-3-yl)imino]quinoline-4-carboxamide
CID 878835
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromophenyl)-6-methylquinoline-4-carboxamide
CID 3347736
N-[(2-hydroxy-1H-indol-3-yl)imino]-2,5-dinitrobenzamide
CID 3597400

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
The IUPAC name of N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide (CID 135427987) is N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
The canonical SMILES for N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide is Cc1ccc2oc(=O)c3cc(C(=O)/N=N/c4c(O)[nH]c5ccccc45)c(=O)oc3c2c1.
What is the InChIKey of N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
The InChIKey is IPQKJPRGGXLLIT-OCOZRVBESA-N. The full InChI is InChI=1S/C22H13N3O6/c1-10-6-7-16-12(8-10)18-13(21(28)30-16)9-14(22(29)31-18)19(26)25-24-17-11-4-2-3-5-15(11)23-20(17)27/h2-9,23,27H,1H3/b25-24+.
What are the key properties of N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide has a molecular weight of 415.36 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-1H-indol-3-yl)imino]-9-methyl-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide is sourced from PubChem (CID 135427987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).