ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate

C27H19N3O7 — CID 139213995

IUPACethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)c3cccc4cccc2c34)C12C(=O)N(C)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C27H19N3O7/c1-3-36-25(32)21-24(28)37-23-16-9-5-7-13-6-4-8-15(19(13)16)22(31)20(23)27(21)17-12-14(30(34)35)10-11-18(17)29(2)26(27)33/h4-12H,3,28H2,1-2H3
InChIKeyDIRXBTQOLQZUGF-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.33
Rot. Bonds3

About ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate

ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate (PubChem CID 139213995) has the molecular formula C27H19N3O7 and a molecular weight of 497.46 g/mol. Its IUPAC name is ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate.

Molecular Properties

Compound Nameethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
PubChem CID139213995
Molecular FormulaC27H19N3O7
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC Nameethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)c3cccc4cccc2c34)C12C(=O)N(C)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C27H19N3O7/c1-3-36-25(32)21-24(28)37-23-16-9-5-7-13-6-4-8-15(19(13)16)22(31)20(23)27(21)17-12-14(30(34)35)10-11-18(17)29(2)26(27)33/h4-12H,3,28H2,1-2H3
InChIKeyDIRXBTQOLQZUGF-UHFFFAOYSA-N
XLogP3.33
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
The IUPAC name of ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate (CID 139213995) is ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate.
What is the SMILES notation for ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
The canonical SMILES for ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)c3cccc4cccc2c34)C12C(=O)N(C)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
The InChIKey is DIRXBTQOLQZUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7/c1-3-36-25(32)21-24(28)37-23-16-9-5-7-13-6-4-8-15(19(13)16)22(31)20(23)27(21)17-12-14(30(34)35)10-11-18(17)29(2)26(27)33/h4-12H,3,28H2,1-2H3.
What are the key properties of ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate is sourced from PubChem (CID 139213995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).