ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate

C26H26N2O2 — CID 102170436

IUPACethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2c1C
InChIInChI=1S/C26H26N2O2/c1-3-30-26(29)25-19(2)23-16-22(14-15-24(23)27-25)28(17-20-10-6-4-7-11-20)18-21-12-8-5-9-13-21/h4-16,27H,3,17-18H2,1-2H3
InChIKeySPBCAIZTEDAIDU-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.86
Rot. Bonds7

About ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate

ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate (PubChem CID 102170436) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
PubChem CID102170436
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Nameethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2c1C
InChIInChI=1S/C26H26N2O2/c1-3-30-26(29)25-19(2)23-16-22(14-15-24(23)27-25)28(17-20-10-6-4-7-11-20)18-21-12-8-5-9-13-21/h4-16,27H,3,17-18H2,1-2H3
InChIKeySPBCAIZTEDAIDU-UHFFFAOYSA-N
XLogP5.86
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
N-benzyl-N-ethyl-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 4971091
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
N-benzyl-5-chloro-N-ethyl-3-methyl-1H-indole-2-carboxamide
CID 113204705
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080433
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
CID 3589980
ethyl 6-hydroxy-3,4-dimethyl-1,9-dihydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 10314040

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate (CID 102170436) is ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2c1C.
What is the InChIKey of ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate?
The InChIKey is SPBCAIZTEDAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-30-26(29)25-19(2)23-16-22(14-15-24(23)27-25)28(17-20-10-6-4-7-11-20)18-21-12-8-5-9-13-21/h4-16,27H,3,17-18H2,1-2H3.
What are the key properties of ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate?
ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 102170436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).