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

C49H40FN7O8 — CID 137073059

IUPAC2-[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
SMILESCc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4CCc4ccc(C)n4-c4cc(C(=O)NN=Cc5c[nH]c6cc(F)ccc56)ccc4C(=O)O)c3)coc2c1
InChIInChI=1S/C49H40FN7O8/c1-26-17-27(2)44-43(18-26)65-25-33(45(44)58)24-53-55-47(60)31-8-15-39(49(63)64)42(20-31)57-29(4)6-11-36(57)13-12-35-10-5-28(3)56(35)41-19-30(7-14-38(41)48(61)62)46(59)54-52-23-32-22-51-40-21-34(50)9-16-37(32)40/h5-11,14-25,51H,12-13H2,1-4H3,(H,54,59)(H,55,60)(H,61,62)(H,63,64)
InChIKeyNTOQSHJNKRYERO-UHFFFAOYSA-N
MW873.90 g/mol
LogP7.94
Rot. Bonds13

About 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

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 (PubChem CID 137073059) has the molecular formula C49H40FN7O8 and a molecular weight of 873.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137073059
Molecular FormulaC49H40FN7O8
Molecular Weight873.90 g/mol
Exact Mass873.29
IUPAC Name2-[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
SMILESCc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4CCc4ccc(C)n4-c4cc(C(=O)NN=Cc5c[nH]c6cc(F)ccc56)ccc4C(=O)O)c3)coc2c1
InChIInChI=1S/C49H40FN7O8/c1-26-17-27(2)44-43(18-26)65-25-33(45(44)58)24-53-55-47(60)31-8-15-39(49(63)64)42(20-31)57-29(4)6-11-36(57)13-12-35-10-5-28(3)56(35)41-19-30(7-14-38(41)48(61)62)46(59)54-52-23-32-22-51-40-21-34(50)9-16-37(32)40/h5-11,14-25,51H,12-13H2,1-4H3,(H,54,59)(H,55,60)(H,61,62)(H,63,64)
InChIKeyNTOQSHJNKRYERO-UHFFFAOYSA-N
XLogP7.94
TPSA213.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.90
LogP ≤ 57.94
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'}

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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)-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
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-[[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
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
4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid
CID 159260205
2-[[4-[[(6R)-6-(4-carboxyphenyl)-4-cyclopropyl-5-fluoro-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methoxy-1H-indol-7-yl]methyl]-4-[(2S,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 169655954
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
N-(4-fluorophenyl)-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide;1-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 144176678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4CCc4ccc(C)n4-c4cc(C(=O)NN=Cc5c[nH]c6cc(F)ccc56)ccc4C(=O)O)c3)coc2c1.
What is the InChIKey of 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?
The InChIKey is NTOQSHJNKRYERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40FN7O8/c1-26-17-27(2)44-43(18-26)65-25-33(45(44)58)24-53-55-47(60)31-8-15-39(49(63)64)42(20-31)57-29(4)6-11-36(57)13-12-35-10-5-28(3)56(35)41-19-30(7-14-38(41)48(61)62)46(59)54-52-23-32-22-51-40-21-34(50)9-16-37(32)40/h5-11,14-25,51H,12-13H2,1-4H3,(H,54,59)(H,55,60)(H,61,62)(H,63,64).
What are the key properties of 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?
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 has a molecular weight of 873.90 g/mol, XLogP of 7.94, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137073059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).