N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide

C31H38N4O5 — CID 139542524

IUPACN-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc(COC)cc(COc2cc(NCC3Cc4ccccc4N3C=O)c(C)cc2OC)c1
InChIInChI=1S/C31H38N4O5/c1-20-10-29(39-5)30(15-27(20)33-16-26-14-24-8-6-7-9-28(24)35(26)19-36)40-18-23-11-22(17-38-4)12-25(13-23)34-31(37)21(2)32-3/h6-13,15,19,21,26,32-33H,14,16-18H2,1-5H3,(H,34,37)
InChIKeyYXQBFWKSUZROEU-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.28
Rot. Bonds13

About N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide

N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide (PubChem CID 139542524) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
PubChem CID139542524
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC NameN-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc(COC)cc(COc2cc(NCC3Cc4ccccc4N3C=O)c(C)cc2OC)c1
InChIInChI=1S/C31H38N4O5/c1-20-10-29(39-5)30(15-27(20)33-16-26-14-24-8-6-7-9-28(24)35(26)19-36)40-18-23-11-22(17-38-4)12-25(13-23)34-31(37)21(2)32-3/h6-13,15,19,21,26,32-33H,14,16-18H2,1-5H3,(H,34,37)
InChIKeyYXQBFWKSUZROEU-UHFFFAOYSA-N
XLogP4.28
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 4880364
2-{6,7-dimethoxy-2-oxo-3-[(phenylamino)methyl]-1,2-dihydroquinolin-1-yl}-N-(3,5-dimethylphenyl)acetamide
CID 16022888
N-(2,5-dimethylphenyl)-2-(8-{[(4-methoxyphenyl)amino]methyl}-7-oxo-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinolin-6-yl)acetamide
CID 16023015
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 2998311
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 4824513
2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4878659
N-(4-ethoxyphenyl)-2-[7-{[(4-ethylphenyl)amino]methyl}-6-oxo[1,3]dioxolo[4,5-g]quinolin-5(6H)-yl]acetamide
CID 16022983
N-(3,4-diethoxyphenyl)-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-methylamino]acetamide
CID 40196730
N-[(1S)-1-[4-[1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473411
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~2~-[2-(3,4-dimethoxyphenyl)ethyl]ethanediamide
CID 2850760
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 4824402
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 25161976

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The IUPAC name of N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide (CID 139542524) is N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cc(COC)cc(COc2cc(NCC3Cc4ccccc4N3C=O)c(C)cc2OC)c1.
What is the InChIKey of N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The InChIKey is YXQBFWKSUZROEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-20-10-29(39-5)30(15-27(20)33-16-26-14-24-8-6-7-9-28(24)35(26)19-36)40-18-23-11-22(17-38-4)12-25(13-23)34-31(37)21(2)32-3/h6-13,15,19,21,26,32-33H,14,16-18H2,1-5H3,(H,34,37).
What are the key properties of N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide has a molecular weight of 546.67 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[(1-formyl-2,3-dihydroindol-2-yl)methylamino]-2-methoxy-4-methylphenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 139542524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).