N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide

C36H43N5O7 — CID 126497009

IUPACN-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESC=Nc1cc(OCc2cc(CO)cc(NC(=O)C(C)NC(=O)CNC(=O)CCCCC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C36H43N5O7/c1-5-6-7-12-33(43)38-20-34(44)39-23(2)35(45)40-27-16-24(21-42)15-25(17-27)22-48-32-19-29(37-3)28(18-31(32)47-4)36(46)41-14-13-26-10-8-9-11-30(26)41/h8-11,15-19,23,42H,3,5-7,12-14,20-22H2,1-2,4H3,(H,38,43)(H,39,44)(H,40,45)
InChIKeyWRLKUXBVYDRIRS-UHFFFAOYSA-N
MW657.77 g/mol
LogP4.44
Rot. Bonds16

About N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide

N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 126497009) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
PubChem CID126497009
Molecular FormulaC36H43N5O7
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC NameN-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESC=Nc1cc(OCc2cc(CO)cc(NC(=O)C(C)NC(=O)CNC(=O)CCCCC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C36H43N5O7/c1-5-6-7-12-33(43)38-20-34(44)39-23(2)35(45)40-27-16-24(21-42)15-25(17-27)22-48-32-19-29(37-3)28(18-31(32)47-4)36(46)41-14-13-26-10-8-9-11-30(26)41/h8-11,15-19,23,42H,3,5-7,12-14,20-22H2,1-2,4H3,(H,38,43)(H,39,44)(H,40,45)
InChIKeyWRLKUXBVYDRIRS-UHFFFAOYSA-N
XLogP4.44
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide with MolForge

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Related Compounds

N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497037
methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 146613550
N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497038
N-[(2S)-1-[[1-[3-[[2-methoxy-4-methyl-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134445040
6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 170122129
N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
2,3-dihydroindol-1-yl-[4-[[3-(hydroxymethyl)phenyl]methoxy]-2-(methylideneamino)phenyl]methanone
CID 70863755
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 146613681
methyl 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 126497058
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
2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone
CID 163948497
N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane
CID 145028424

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide (CID 126497009) is N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide is C=Nc1cc(OCc2cc(CO)cc(NC(=O)C(C)NC(=O)CNC(=O)CCCCC)c2)c(OC)cc1C(=O)N1CCc2ccccc21.
What is the InChIKey of N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is WRLKUXBVYDRIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-5-6-7-12-33(43)38-20-34(44)39-23(2)35(45)40-27-16-24(21-42)15-25(17-27)22-48-32-19-29(37-3)28(18-31(32)47-4)36(46)41-14-13-26-10-8-9-11-30(26)41/h8-11,15-19,23,42H,3,5-7,12-14,20-22H2,1-2,4H3,(H,38,43)(H,39,44)(H,40,45).
What are the key properties of N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide?
N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 657.77 g/mol, XLogP of 4.44, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 126497009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).