methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate

C28H28N2O3 — CID 10478421

IUPACmethyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate
SMILESCOC(=O)C(C=O)c1[nH]c2ccccc2c1CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H28N2O3/c1-33-28(32)25(20-31)27-24(23-14-8-9-15-26(23)29-27)16-17-30(18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22/h2-15,20,25,29H,16-19H2,1H3
InChIKeyQCTHAWRLTJHIPW-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.87
Rot. Bonds10

About methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate

methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate (PubChem CID 10478421) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate
PubChem CID10478421
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Namemethyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate
SMILESCOC(=O)C(C=O)c1[nH]c2ccccc2c1CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H28N2O3/c1-33-28(32)25(20-31)27-24(23-14-8-9-15-26(23)29-27)16-17-30(18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22/h2-15,20,25,29H,16-19H2,1H3
InChIKeyQCTHAWRLTJHIPW-UHFFFAOYSA-N
XLogP4.87
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate
CID 10020901
methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
CID 71960369
dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride
CID 117068877
2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate
CID 102441103
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate
CID 57046316
N-benzyl-N-methyl-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110702447
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl 4-aminobutanoate;methyl 4-(dibenzylamino)butanoate
CID 164962319

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate?
The IUPAC name of methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate (CID 10478421) is methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate?
The canonical SMILES for methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate is COC(=O)C(C=O)c1[nH]c2ccccc2c1CCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate?
The InChIKey is QCTHAWRLTJHIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-33-28(32)25(20-31)27-24(23-14-8-9-15-26(23)29-27)16-17-30(18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22/h2-15,20,25,29H,16-19H2,1H3.
What are the key properties of methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate?
methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate has a molecular weight of 440.54 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate is sourced from PubChem (CID 10478421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).