ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate

C27H29N3O3 — CID 58327019

IUPACethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CNc2ccccc2)n(C)c2cc(-c3ccccc3)c(O)c(CNC)c12
InChIInChI=1S/C27H29N3O3/c1-4-33-27(32)25-23(17-29-19-13-9-6-10-14-19)30(3)22-15-20(18-11-7-5-8-12-18)26(31)21(16-28-2)24(22)25/h5-15,28-29,31H,4,16-17H2,1-3H3
InChIKeyZKKWWIJCWFKOSS-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.06
Rot. Bonds8

About ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate

ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate (PubChem CID 58327019) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate
PubChem CID58327019
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nameethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CNc2ccccc2)n(C)c2cc(-c3ccccc3)c(O)c(CNC)c12
InChIInChI=1S/C27H29N3O3/c1-4-33-27(32)25-23(17-29-19-13-9-6-10-14-19)30(3)22-15-20(18-11-7-5-8-12-18)26(31)21(16-28-2)24(22)25/h5-15,28-29,31H,4,16-17H2,1-3H3
InChIKeyZKKWWIJCWFKOSS-UHFFFAOYSA-N
XLogP5.06
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate 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

ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
CID 170077347
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 146071474
ethyl 6-bromo-1-methyl-2-(methylaminomethyl)-5-naphthalen-1-ylindole-3-carboxylate
CID 170078093
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
CID 87437248
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride
CID 143583233
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326957
ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
CID 170071224
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate?
The IUPAC name of ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate (CID 58327019) is ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate is CCOC(=O)c1c(CNc2ccccc2)n(C)c2cc(-c3ccccc3)c(O)c(CNC)c12.
What is the InChIKey of ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate?
The InChIKey is ZKKWWIJCWFKOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-4-33-27(32)25-23(17-29-19-13-9-6-10-14-19)30(3)22-15-20(18-11-7-5-8-12-18)26(31)21(16-28-2)24(22)25/h5-15,28-29,31H,4,16-17H2,1-3H3.
What are the key properties of ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate?
ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate is sourced from PubChem (CID 58327019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).