[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone

C18H21N5O — CID 91904924

IUPAC[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone
SMILESCCn1cnnc1CC1CCN(C(=O)c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C18H21N5O/c1-2-22-12-20-21-17(22)9-13-6-8-23(11-13)18(24)15-4-3-14-5-7-19-16(14)10-15/h3-5,7,10,12-13,19H,2,6,8-9,11H2,1H3
InChIKeyDREXKVKJQIOMSP-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.48
Rot. Bonds4

About [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone

[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone (PubChem CID 91904924) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone
PubChem CID91904924
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone
SMILESCCn1cnnc1CC1CCN(C(=O)c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C18H21N5O/c1-2-22-12-20-21-17(22)9-13-6-8-23(11-13)18(24)15-4-3-14-5-7-19-16(14)10-15/h3-5,7,10,12-13,19H,2,6,8-9,11H2,1H3
InChIKeyDREXKVKJQIOMSP-UHFFFAOYSA-N
XLogP2.48
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone (CID 91904924) is [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone is CCn1cnnc1CC1CCN(C(=O)c2ccc3cc[nH]c3c2)C1.
What is the InChIKey of [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone?
The InChIKey is DREXKVKJQIOMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-22-12-20-21-17(22)9-13-6-8-23(11-13)18(24)15-4-3-14-5-7-19-16(14)10-15/h3-5,7,10,12-13,19H,2,6,8-9,11H2,1H3.
What are the key properties of [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone?
[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone has a molecular weight of 323.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 91904924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).