N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide

C45H51N5O8 — CID 154934226

IUPACN'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide
SMILESCOc1cc(C)c(/N=C/[C@@H]2Cc3ccccc3N2C=O)cc1OCCCCCOc1cc(N(CC2Cc3ccccc3N2C)C(=O)CCC(N)=O)c(C=O)cc1OC
InChIInChI=1S/C45H51N5O8/c1-30-20-40(55-3)42(24-36(30)47-26-34-21-32-13-7-9-15-38(32)50(34)29-52)57-18-10-5-11-19-58-43-25-39(33(28-51)23-41(43)56-4)49(45(54)17-16-44(46)53)27-35-22-31-12-6-8-14-37(31)48(35)2/h6-9,12-15,20,23-26,28-29,34-35H,5,10-11,16-19,21-22,27H2,1-4H3,(H2,46,53)/b47-26+/t34-,35?/m0/s1
InChIKeyVCVURGQJBHPGLE-SHQXULFKSA-N
MW789.93 g/mol
LogP6.40
Rot. Bonds20

About N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide

N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide (PubChem CID 154934226) has the molecular formula C45H51N5O8 and a molecular weight of 789.93 g/mol. Its IUPAC name is N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide.

Molecular Properties

Compound NameN'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide
PubChem CID154934226
Molecular FormulaC45H51N5O8
Molecular Weight789.93 g/mol
Exact Mass789.37
IUPAC NameN'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide
SMILESCOc1cc(C)c(/N=C/[C@@H]2Cc3ccccc3N2C=O)cc1OCCCCCOc1cc(N(CC2Cc3ccccc3N2C)C(=O)CCC(N)=O)c(C=O)cc1OC
InChIInChI=1S/C45H51N5O8/c1-30-20-40(55-3)42(24-36(30)47-26-34-21-32-13-7-9-15-38(32)50(34)29-52)57-18-10-5-11-19-58-43-25-39(33(28-51)23-41(43)56-4)49(45(54)17-16-44(46)53)27-35-22-31-12-6-8-14-37(31)48(35)2/h6-9,12-15,20,23-26,28-29,34-35H,5,10-11,16-19,21-22,27H2,1-4H3,(H2,46,53)/b47-26+/t34-,35?/m0/s1
InChIKeyVCVURGQJBHPGLE-SHQXULFKSA-N
XLogP6.40
TPSA153.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide with MolForge

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Related Compounds

N-(2-formyl-4-methoxy-5-phenylmethoxyphenyl)-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide
CID 155174628
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-N-methyl-2-(methylamino)acetamide
CID 145028701
2-[[5-[5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-2,4-dimethylphenyl]iminomethyl]-2,3-dihydropyrrolo[3,2-c]pyridine-1-carbaldehyde
CID 146427185
2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone
CID 154934223
4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde
CID 145236794
methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617340
N-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-formyl-4-methoxyphenyl]-N-[(1-methyl-2,3-dihydroindol-2-yl)methyl]formamide;ethane;4-methoxyaniline
CID 155704651
3-[[5-[3-[[4-[(2-ethylphenyl)methyl]-2-hydroxy-7-methoxy-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxy]propoxy]-4-methoxy-2-methylphenyl]iminomethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 145157748
4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid
CID 142617323
N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide
CID 145236829
N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide
CID 145224322
methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate
CID 146653400

Frequently Asked Questions

What is the IUPAC name of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?
The IUPAC name of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide (CID 154934226) is N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide.
What is the SMILES notation for N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?
The canonical SMILES for N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide is COc1cc(C)c(/N=C/[C@@H]2Cc3ccccc3N2C=O)cc1OCCCCCOc1cc(N(CC2Cc3ccccc3N2C)C(=O)CCC(N)=O)c(C=O)cc1OC.
What is the InChIKey of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?
The InChIKey is VCVURGQJBHPGLE-SHQXULFKSA-N. The full InChI is InChI=1S/C45H51N5O8/c1-30-20-40(55-3)42(24-36(30)47-26-34-21-32-13-7-9-15-38(32)50(34)29-52)57-18-10-5-11-19-58-43-25-39(33(28-51)23-41(43)56-4)49(45(54)17-16-44(46)53)27-35-22-31-12-6-8-14-37(31)48(35)2/h6-9,12-15,20,23-26,28-29,34-35H,5,10-11,16-19,21-22,27H2,1-4H3,(H2,46,53)/b47-26+/t34-,35?/m0/s1.
What are the key properties of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?
N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide has a molecular weight of 789.93 g/mol, XLogP of 6.40, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide is sourced from PubChem (CID 154934226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).