N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide

C29H33N4O5P — CID 126497038

IUPACN-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide
SMILESC=Nc1cc(OCc2cc(COP)cc(NC(=O)C(C)NC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C29H33N4O5P/c1-18(30-2)28(34)32-22-12-19(11-20(13-22)17-38-39)16-37-27-15-24(31-3)23(14-26(27)36-4)29(35)33-10-9-21-7-5-6-8-25(21)33/h5-8,11-15,18,30H,3,9-10,16-17,39H2,1-2,4H3,(H,32,34)
InChIKeyADRTWVAFKVUHDR-UHFFFAOYSA-N
MW548.58 g/mol
LogP4.66
Rot. Bonds11

About N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide

N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide (PubChem CID 126497038) has the molecular formula C29H33N4O5P and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide
PubChem CID126497038
Molecular FormulaC29H33N4O5P
Molecular Weight548.58 g/mol
Exact Mass548.22
IUPAC NameN-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide
SMILESC=Nc1cc(OCc2cc(COP)cc(NC(=O)C(C)NC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C29H33N4O5P/c1-18(30-2)28(34)32-22-12-19(11-20(13-22)17-38-39)16-37-27-15-24(31-3)23(14-26(27)36-4)29(35)33-10-9-21-7-5-6-8-25(21)33/h5-8,11-15,18,30H,3,9-10,16-17,39H2,1-2,4H3,(H,32,34)
InChIKeyADRTWVAFKVUHDR-UHFFFAOYSA-N
XLogP4.66
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide 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-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497037
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
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
2,3-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
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
3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid
CID 91035754
2,3-dihydroindol-1-yl-[4-[[3-(hydroxymethyl)phenyl]methoxy]-2-(methylideneamino)phenyl]methanone
CID 70863755
9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174770
(4R)-N-[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]phenyl]-4-methylsulfanylpentanamide
CID 121458885
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 86881492
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
2,3-dihydroindol-1-yl-[2-(methylideneamino)phenyl]methanone
CID 122502753

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide?
The IUPAC name of N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide (CID 126497038) is N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide is C=Nc1cc(OCc2cc(COP)cc(NC(=O)C(C)NC)c2)c(OC)cc1C(=O)N1CCc2ccccc21.
What is the InChIKey of N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide?
The InChIKey is ADRTWVAFKVUHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N4O5P/c1-18(30-2)28(34)32-22-12-19(11-20(13-22)17-38-39)16-37-27-15-24(31-3)23(14-26(27)36-4)29(35)33-10-9-21-7-5-6-8-25(21)33/h5-8,11-15,18,30H,3,9-10,16-17,39H2,1-2,4H3,(H,32,34).
What are the key properties of N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide?
N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide has a molecular weight of 548.58 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 126497038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).