benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate

C21H22N2O2 — CID 154481615

IUPACbenzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1c(CC2CCCN2)cc2ccccc21
InChIInChI=1S/C21H22N2O2/c24-21(25-15-16-7-2-1-3-8-16)23-19(14-18-10-6-12-22-18)13-17-9-4-5-11-20(17)23/h1-5,7-9,11,13,18,22H,6,10,12,14-15H2
InChIKeyZMJMNYPOYCPKAS-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.12
Rot. Bonds4

About benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate

benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate (PubChem CID 154481615) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate
PubChem CID154481615
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Namebenzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1c(CC2CCCN2)cc2ccccc21
InChIInChI=1S/C21H22N2O2/c24-21(25-15-16-7-2-1-3-8-16)23-19(14-18-10-6-12-22-18)13-17-9-4-5-11-20(17)23/h1-5,7-9,11,13,18,22H,6,10,12,14-15H2
InChIKeyZMJMNYPOYCPKAS-UHFFFAOYSA-N
XLogP4.12
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate?
The IUPAC name of benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate (CID 154481615) is benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate?
The canonical SMILES for benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate is O=C(OCc1ccccc1)n1c(CC2CCCN2)cc2ccccc21.
What is the InChIKey of benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate?
The InChIKey is ZMJMNYPOYCPKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-21(25-15-16-7-2-1-3-8-16)23-19(14-18-10-6-12-22-18)13-17-9-4-5-11-20(17)23/h1-5,7-9,11,13,18,22H,6,10,12,14-15H2.
What are the key properties of benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate?
benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(pyrrolidin-2-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 154481615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).