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

C30H34N4O5 — CID 126497037

IUPACN-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
SMILESC=Nc1cc(OCc2cc(COC)cc(NC(=O)C(C)NC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C30H34N4O5/c1-19(31-2)29(35)33-23-13-20(17-37-4)12-21(14-23)18-39-28-16-25(32-3)24(15-27(28)38-5)30(36)34-11-10-22-8-6-7-9-26(22)34/h6-9,12-16,19,31H,3,10-11,17-18H2,1-2,4-5H3,(H,33,35)
InChIKeyNCGIMWGPWIFPLC-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.50
Rot. Bonds11

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

N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide (PubChem CID 126497037) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
PubChem CID126497037
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC NameN-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
SMILESC=Nc1cc(OCc2cc(COC)cc(NC(=O)C(C)NC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C30H34N4O5/c1-19(31-2)29(35)33-23-13-20(17-37-4)12-21(14-23)18-39-28-16-25(32-3)24(15-27(28)38-5)30(36)34-11-10-22-8-6-7-9-26(22)34/h6-9,12-16,19,31H,3,10-11,17-18H2,1-2,4-5H3,(H,33,35)
InChIKeyNCGIMWGPWIFPLC-UHFFFAOYSA-N
XLogP4.50
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(phosphanyloxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497038
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
(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 166959678
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The IUPAC name of N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide (CID 126497037) is N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)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-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide is C=Nc1cc(OCc2cc(COC)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-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The InChIKey is NCGIMWGPWIFPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-19(31-2)29(35)33-23-13-20(17-37-4)12-21(14-23)18-39-28-16-25(32-3)24(15-27(28)38-5)30(36)34-11-10-22-8-6-7-9-26(22)34/h6-9,12-16,19,31H,3,10-11,17-18H2,1-2,4-5H3,(H,33,35).
What are the key properties of N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide has a molecular weight of 530.63 g/mol, XLogP of 4.50, 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-(methoxymethyl)phenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 126497037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).