N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate

C39H50ClN5O8 — CID 145236844

IUPACN-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate
SMILESCNC(C)C(=O)Nc1cc(CCl)cc(COc2cc(NCC3Cc4ccccc4N3C=O)c(C)cc2OC)c1.COC(=O)CCCCC(=O)NCC=O
InChIInChI=1S/C30H35ClN4O4.C9H15NO4/c1-19-9-28(38-4)29(14-26(19)33-16-25-13-23-7-5-6-8-27(23)35(25)18-36)39-17-22-10-21(15-31)11-24(12-22)34-30(37)20(2)32-3;1-14-9(13)5-3-2-4-8(12)10-6-7-11/h5-12,14,18,20,25,32-33H,13,15-17H2,1-4H3,(H,34,37);7H,2-6H2,1H3,(H,10,12)
InChIKeyYASAFZRLOWWDBF-UHFFFAOYSA-N
MW752.31 g/mol
LogP4.90
Rot. Bonds19

About N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate

N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate (PubChem CID 145236844) has the molecular formula C39H50ClN5O8 and a molecular weight of 752.31 g/mol. Its IUPAC name is N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate.

Molecular Properties

Compound NameN-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate
PubChem CID145236844
Molecular FormulaC39H50ClN5O8
Molecular Weight752.31 g/mol
Exact Mass751.33
IUPAC NameN-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate
SMILESCNC(C)C(=O)Nc1cc(CCl)cc(COc2cc(NCC3Cc4ccccc4N3C=O)c(C)cc2OC)c1.COC(=O)CCCCC(=O)NCC=O
InChIInChI=1S/C30H35ClN4O4.C9H15NO4/c1-19-9-28(38-4)29(14-26(19)33-16-25-13-23-7-5-6-8-27(23)35(25)18-36)39-17-22-10-21(15-31)11-24(12-22)34-30(37)20(2)32-3;1-14-9(13)5-3-2-4-8(12)10-6-7-11/h5-12,14,18,20,25,32-33H,13,15-17H2,1-4H3,(H,34,37);7H,2-6H2,1H3,(H,10,12)
InChIKeyYASAFZRLOWWDBF-UHFFFAOYSA-N
XLogP4.90
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.31
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[[5-[[3-amino-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]phenyl]methoxy]-4-methoxy-2-methylanilino]methyl]-2,3-dihydroindole-1-carbaldehyde;(2R)-2-methyl-2,3,4,5-tetrahydroindole-1-carbaldehyde
CID 145236795
N-[3-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)propanamide
CID 139542542
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
methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 146605967
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
CID 167531584
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-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]amino]-6-oxohexanoate
CID 164803645
N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497037
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;methyl 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate;methyl 6-[[(2S,5R)-6-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(chloromethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 159957735
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
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxooctanamide
CID 158295989

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate?
The IUPAC name of N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate (CID 145236844) is N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate.
What is the SMILES notation for N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate?
The canonical SMILES for N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate is CNC(C)C(=O)Nc1cc(CCl)cc(COc2cc(NCC3Cc4ccccc4N3C=O)c(C)cc2OC)c1.COC(=O)CCCCC(=O)NCC=O.
What is the InChIKey of N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate?
The InChIKey is YASAFZRLOWWDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O4.C9H15NO4/c1-19-9-28(38-4)29(14-26(19)33-16-25-13-23-7-5-6-8-27(23)35(25)18-36)39-17-22-10-21(15-31)11-24(12-22)34-30(37)20(2)32-3;1-14-9(13)5-3-2-4-8(12)10-6-7-11/h5-12,14,18,20,25,32-33H,13,15-17H2,1-4H3,(H,34,37);7H,2-6H2,1H3,(H,10,12).
What are the key properties of N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate?
N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate has a molecular weight of 752.31 g/mol, XLogP of 4.90, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-5-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl 6-oxo-6-(2-oxoethylamino)hexanoate is sourced from PubChem (CID 145236844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).