N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide

C20H21N5O2 — CID 134363655

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIInChI=1S/C20H21N5O2/c1-12-19(13(2)27-23-12)15-5-4-14-8-18(22-17(14)9-15)20(26)24(3)16-6-7-25(10-16)11-21/h4-5,8-9,16,22H,6-7,10H2,1-3H3/t16-/m1/s1
InChIKeyZVTXOPLNDAQZDV-MRXNPFEDSA-N
MW363.42 g/mol
LogP3.07
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide (PubChem CID 134363655) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide
PubChem CID134363655
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIInChI=1S/C20H21N5O2/c1-12-19(13(2)27-23-12)15-5-4-14-8-18(22-17(14)9-15)20(26)24(3)16-6-7-25(10-16)11-21/h4-5,8-9,16,22H,6-7,10H2,1-3H3/t16-/m1/s1
InChIKeyZVTXOPLNDAQZDV-MRXNPFEDSA-N
XLogP3.07
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide (CID 134363655) is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide is Cc1noc(C)c1-c1ccc2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide?
The InChIKey is ZVTXOPLNDAQZDV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12-19(13(2)27-23-12)15-5-4-14-8-18(22-17(14)9-15)20(26)24(3)16-6-7-25(10-16)11-21/h4-5,8-9,16,22H,6-7,10H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 134363655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).