methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate

C37H38N2O2 — CID 67695233

IUPACmethyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CCCC1CCCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H38N2O2/c1-41-36(40)35-33(32-23-11-12-25-34(32)38-35)24-13-15-28-16-14-26-39(27-28)37(29-17-5-2-6-18-29,30-19-7-3-8-20-30)31-21-9-4-10-22-31/h2-12,17-23,25,28,38H,13-16,24,26-27H2,1H3
InChIKeyZSQHTQIPQVRBLK-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.98
Rot. Bonds9

About methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate

methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate (PubChem CID 67695233) has the molecular formula C37H38N2O2 and a molecular weight of 542.72 g/mol. Its IUPAC name is methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate
PubChem CID67695233
Molecular FormulaC37H38N2O2
Molecular Weight542.72 g/mol
Exact Mass542.29
IUPAC Namemethyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1CCCC1CCCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H38N2O2/c1-41-36(40)35-33(32-23-11-12-25-34(32)38-35)24-13-15-28-16-14-26-39(27-28)37(29-17-5-2-6-18-29,30-19-7-3-8-20-30)31-21-9-4-10-22-31/h2-12,17-23,25,28,38H,13-16,24,26-27H2,1H3
InChIKeyZSQHTQIPQVRBLK-UHFFFAOYSA-N
XLogP7.98
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 3-[(1,6-dimethyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1H-indole-2-carboxylate
CID 11673804
2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 58296397
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
2-(2-acetyl-1H-indol-3-yl)-1-[(3S)-3-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 11732561
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
(3S)-3-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
CID 95604431
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
N-methoxy-N-methyl-4-(1-tritylpiperidin-4-yl)butanamide
CID 21196039
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate (CID 67695233) is methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1CCCC1CCCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate?
The InChIKey is ZSQHTQIPQVRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O2/c1-41-36(40)35-33(32-23-11-12-25-34(32)38-35)24-13-15-28-16-14-26-39(27-28)37(29-17-5-2-6-18-29,30-19-7-3-8-20-30)31-21-9-4-10-22-31/h2-12,17-23,25,28,38H,13-16,24,26-27H2,1H3.
What are the key properties of methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate?
methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate has a molecular weight of 542.72 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-tritylpiperidin-3-yl)propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 67695233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).