2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid

C48H38FN7O8 — CID 144620693

IUPAC2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4Cc4ccc(C)n4-c4cc(C(=O)N/N=C/c5c[nH]c6cc(F)ccc56)ccc4C(=O)O)c3)coc2c1
InChIInChI=1S/C48H38FN7O8/c1-25-15-26(2)43-42(16-25)64-24-32(44(43)57)23-52-54-46(59)30-8-13-38(48(62)63)41(18-30)56-28(4)6-11-35(56)20-34-10-5-27(3)55(34)40-17-29(7-12-37(40)47(60)61)45(58)53-51-22-31-21-50-39-19-33(49)9-14-36(31)39/h5-19,21-24,50H,20H2,1-4H3,(H,53,58)(H,54,59)(H,60,61)(H,62,63)/b51-22+,52-23+
InChIKeyBKKJVZSCOIHDBK-SLFPKZNESA-N
MW859.87 g/mol
LogP7.74
Rot. Bonds12

About 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid

2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid (PubChem CID 144620693) has the molecular formula C48H38FN7O8 and a molecular weight of 859.87 g/mol. Its IUPAC name is 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
PubChem CID144620693
Molecular FormulaC48H38FN7O8
Molecular Weight859.87 g/mol
Exact Mass859.28
IUPAC Name2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4Cc4ccc(C)n4-c4cc(C(=O)N/N=C/c5c[nH]c6cc(F)ccc56)ccc4C(=O)O)c3)coc2c1
InChIInChI=1S/C48H38FN7O8/c1-25-15-26(2)43-42(16-25)64-24-32(44(43)57)23-52-54-46(59)30-8-13-38(48(62)63)41(18-30)56-28(4)6-11-35(56)20-34-10-5-27(3)55(34)40-17-29(7-12-37(40)47(60)61)45(58)53-51-22-31-21-50-39-19-33(49)9-14-36(31)39/h5-19,21-24,50H,20H2,1-4H3,(H,53,58)(H,54,59)(H,60,61)(H,62,63)/b51-22+,52-23+
InChIKeyBKKJVZSCOIHDBK-SLFPKZNESA-N
XLogP7.74
TPSA213.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.87
LogP ≤ 57.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682159
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[5-[[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carboxamide
CID 145959952
2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(1H-indol-5-yl)-7-methylbenzo[cd]indol-3-one
CID 163107854
3-(3-fluorophenyl)-2-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide
CID 71535836
3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71536102
3-(3-fluorophenyl)-2-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-N,9-N-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,9-dicarboxamide
CID 78102576
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78102671
2-[2-[2-[8-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-5-oxopyrrolo[1,2-a][3,1]benzoxazin-1-yl]ethyl]-5-methylpyrrol-1-yl]-4-[[(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
CID 137057994
2-[2-[2-[1-[2-carboxy-5-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]ethyl]-5-methylpyrrol-1-yl]-4-[[(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
CID 137073059
1-(2-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methoxyphenyl)butane-1,4-dione;tris(1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1H-indol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1H-indol-3-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158063881
1-benzoyl-4-[4-[4-[2-[4-[4-(2,3-dihydroindole-1-carbonyl)-1H-pyrrol-2-yl]-3-methoxyphenyl]acetyl]-2-methylpyrrol-2-yl]phenyl]pyrrolidine-3-carboxylic acid
CID 90993349
N-[(E)-1H-indol-3-ylmethylideneamino]-4-[[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-oxobutyl]amino]benzamide;N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-4-[[4-[(2E)-2-[(6-methoxynaphthalen-2-yl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;3-(methyliminomethyl)phenol
CID 143915689

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid (CID 144620693) is 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid is Cc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4Cc4ccc(C)n4-c4cc(C(=O)N/N=C/c5c[nH]c6cc(F)ccc56)ccc4C(=O)O)c3)coc2c1.
What is the InChIKey of 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
The InChIKey is BKKJVZSCOIHDBK-SLFPKZNESA-N. The full InChI is InChI=1S/C48H38FN7O8/c1-25-15-26(2)43-42(16-25)64-24-32(44(43)57)23-52-54-46(59)30-8-13-38(48(62)63)41(18-30)56-28(4)6-11-35(56)20-34-10-5-27(3)55(34)40-17-29(7-12-37(40)47(60)61)45(58)53-51-22-31-21-50-39-19-33(49)9-14-36(31)39/h5-19,21-24,50H,20H2,1-4H3,(H,53,58)(H,54,59)(H,60,61)(H,62,63)/b51-22+,52-23+.
What are the key properties of 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid has a molecular weight of 859.87 g/mol, XLogP of 7.74, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 144620693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).