N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide

C47H36ClFN4O5 — CID 166445792

IUPACN-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c(/C(=C2/C(=O)N(Cc3ccccc3)c3cc(F)ccc32)c2cc3cc(OC)ccc3[nH]2)c1
InChIInChI=1S/C47H36ClFN4O5/c1-57-34-18-21-38-31(23-34)24-40(50-38)42(43-36-20-17-33(49)25-41(36)53(47(43)56)27-28-9-5-3-6-10-28)37-26-35(58-2)19-22-39(37)51-46(55)44(29-13-15-32(48)16-14-29)52-45(54)30-11-7-4-8-12-30/h3-26,44,50H,27H2,1-2H3,(H,51,55)(H,52,54)/b43-42-/t44-/m0/s1
InChIKeyUHZXQXZPNCJHQP-REVICLPESA-N
MW791.28 g/mol
LogP9.59
Rot. Bonds11

About N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide

N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide (PubChem CID 166445792) has the molecular formula C47H36ClFN4O5 and a molecular weight of 791.28 g/mol. Its IUPAC name is N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
PubChem CID166445792
Molecular FormulaC47H36ClFN4O5
Molecular Weight791.28 g/mol
Exact Mass790.24
IUPAC NameN-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c(/C(=C2/C(=O)N(Cc3ccccc3)c3cc(F)ccc32)c2cc3cc(OC)ccc3[nH]2)c1
InChIInChI=1S/C47H36ClFN4O5/c1-57-34-18-21-38-31(23-34)24-40(50-38)42(43-36-20-17-33(49)25-41(36)53(47(43)56)27-28-9-5-3-6-10-28)37-26-35(58-2)19-22-39(37)51-46(55)44(29-13-15-32(48)16-14-29)52-45(54)30-11-7-4-8-12-30/h3-26,44,50H,27H2,1-2H3,(H,51,55)(H,52,54)/b43-42-/t44-/m0/s1
InChIKeyUHZXQXZPNCJHQP-REVICLPESA-N
XLogP9.59
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.28
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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LM-4108
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2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
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2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(4-fluorophenyl)acetamide
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Proglumetacin Maleate
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
The IUPAC name of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide (CID 166445792) is N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
The canonical SMILES for N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide is COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)c2ccc(Cl)cc2)c(/C(=C2/C(=O)N(Cc3ccccc3)c3cc(F)ccc32)c2cc3cc(OC)ccc3[nH]2)c1.
What is the InChIKey of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
The InChIKey is UHZXQXZPNCJHQP-REVICLPESA-N. The full InChI is InChI=1S/C47H36ClFN4O5/c1-57-34-18-21-38-31(23-34)24-40(50-38)42(43-36-20-17-33(49)25-41(36)53(47(43)56)27-28-9-5-3-6-10-28)37-26-35(58-2)19-22-39(37)51-46(55)44(29-13-15-32(48)16-14-29)52-45(54)30-11-7-4-8-12-30/h3-26,44,50H,27H2,1-2H3,(H,51,55)(H,52,54)/b43-42-/t44-/m0/s1.
What are the key properties of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide has a molecular weight of 791.28 g/mol, XLogP of 9.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 166445792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).