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

C45H53N5O6 — CID 145236795

IUPAC2-[[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
SMILESCNc1cc(OCc2cc(N)cc(COc3cc(NCC4Cc5ccccc5N4C=O)c(C)cc3OC)c2)c(OC)cc1C.C[C@@H]1CC2=C(C=CCC2)N1C=O
InChIInChI=1S/C35H40N4O5.C10H13NO/c1-22-10-32(41-4)34(16-29(22)37-3)43-19-24-12-25(14-27(36)13-24)20-44-35-17-30(23(2)11-33(35)42-5)38-18-28-15-26-8-6-7-9-31(26)39(28)21-40;1-8-6-9-4-2-3-5-10(9)11(8)7-12/h6-14,16-17,21,28,37-38H,15,18-20,36H2,1-5H3;3,5,7-8H,2,4,6H2,1H3/t;8-/m.1/s1
InChIKeyGXPWIAZIJTUBBN-NIFFTEIASA-N
MW759.95 g/mol
LogP7.94
Rot. Bonds14

About 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

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 (PubChem CID 145236795) has the molecular formula C45H53N5O6 and a molecular weight of 759.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID145236795
Molecular FormulaC45H53N5O6
Molecular Weight759.95 g/mol
Exact Mass759.40
IUPAC Name2-[[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
SMILESCNc1cc(OCc2cc(N)cc(COc3cc(NCC4Cc5ccccc5N4C=O)c(C)cc3OC)c2)c(OC)cc1C.C[C@@H]1CC2=C(C=CCC2)N1C=O
InChIInChI=1S/C35H40N4O5.C10H13NO/c1-22-10-32(41-4)34(16-29(22)37-3)43-19-24-12-25(14-27(36)13-24)20-44-35-17-30(23(2)11-33(35)42-5)38-18-28-15-26-8-6-7-9-31(26)39(28)21-40;1-8-6-9-4-2-3-5-10(9)11(8)7-12/h6-14,16-17,21,28,37-38H,15,18-20,36H2,1-5H3;3,5,7-8H,2,4,6H2,1H3/t;8-/m.1/s1
InChIKeyGXPWIAZIJTUBBN-NIFFTEIASA-N
XLogP7.94
TPSA127.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.95
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid
CID 145028605
(2R)-2-methyl-2,3,4,5-tetrahydroindole-1-carbaldehyde
CID 145236764
methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 145236933
(1S)-6-[[3-amino-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]methoxy]-7-methoxy-3,12-diazatetracyclo[10.7.0.04,9.013,18]nonadeca-2,4,6,8,13,15,17-heptaen-11-one
CID 174218908
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
(2R)-2-methyl-2,3-dihydroindole-1-carbaldehyde
CID 141029511
4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde
CID 126493407
methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate
CID 155704641
5-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanamide
CID 122468790
N-[5-[[3-[(5-formamido-2-methoxy-4-methylphenoxy)methyl]-5-[methyl(4-oxopentyl)amino]phenyl]methoxy]-2-formyl-4-methoxyphenyl]-1-methyl-2,3-dihydroindole-2-carboxamide
CID 154934326
(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 157336955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(OCc2cc(N)cc(COc3cc(NCC4Cc5ccccc5N4C=O)c(C)cc3OC)c2)c(OC)cc1C.C[C@@H]1CC2=C(C=CCC2)N1C=O.
What is the InChIKey of 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?
The InChIKey is GXPWIAZIJTUBBN-NIFFTEIASA-N. The full InChI is InChI=1S/C35H40N4O5.C10H13NO/c1-22-10-32(41-4)34(16-29(22)37-3)43-19-24-12-25(14-27(36)13-24)20-44-35-17-30(23(2)11-33(35)42-5)38-18-28-15-26-8-6-7-9-31(26)39(28)21-40;1-8-6-9-4-2-3-5-10(9)11(8)7-12/h6-14,16-17,21,28,37-38H,15,18-20,36H2,1-5H3;3,5,7-8H,2,4,6H2,1H3/t;8-/m.1/s1.
What are the key properties of 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?
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 has a molecular weight of 759.95 g/mol, XLogP of 7.94, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145236795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).