7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C24H21ClN2O5 — CID 163021298

IUPAC7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc4cc[nH]c4c3)CC1C)C2=O
InChIInChI=1S/C24H21ClN2O5/c1-12-8-15(27-14-5-4-13-6-7-26-16(13)9-14)10-19(28)24(12)23(29)20-17(30-2)11-18(31-3)21(25)22(20)32-24/h4-7,9-12,26-27H,8H2,1-3H3
InChIKeyLUSUNPFDGRNCFJ-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.76
Rot. Bonds4

About 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163021298) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID163021298
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc4cc[nH]c4c3)CC1C)C2=O
InChIInChI=1S/C24H21ClN2O5/c1-12-8-15(27-14-5-4-13-6-7-26-16(13)9-14)10-19(28)24(12)23(29)20-17(30-2)11-18(31-3)21(25)22(20)32-24/h4-7,9-12,26-27H,8H2,1-3H3
InChIKeyLUSUNPFDGRNCFJ-UHFFFAOYSA-N
XLogP4.76
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
CID 163092680
(2S,5'R)-3'-(3-acetyl-4-hydroxyanilino)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429632
2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide
CID 163036289
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253424
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide
CID 163125030
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-(dimethylamino)benzoic acid
CID 125429961
7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163054639
5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide
CID 163093195
2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid
CID 163081168
(2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640830
7-chloro-3'-[2-(difluoromethoxy)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 162879916
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[3-(1H-1,2,4-triazol-5-yl)anilino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429837

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163021298) is 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc4cc[nH]c4c3)CC1C)C2=O.
What is the InChIKey of 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is LUSUNPFDGRNCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-12-8-15(27-14-5-4-13-6-7-26-16(13)9-14)10-19(28)24(12)23(29)20-17(30-2)11-18(31-3)21(25)22(20)32-24/h4-7,9-12,26-27H,8H2,1-3H3.
What are the key properties of 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 452.89 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163021298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).