N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide

C19H20N6O — CID 122590784

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCn1cc(-c2ccc3c(c2)cc(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1
InChIInChI=1S/C19H20N6O/c1-23-10-15(9-21-23)13-3-4-17-14(7-13)8-18(24(17)2)19(26)22-16-5-6-25(11-16)12-20/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyALGBHFWLYPYQPF-MRXNPFEDSA-N
MW348.41 g/mol
LogP1.86
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide (PubChem CID 122590784) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide
PubChem CID122590784
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCn1cc(-c2ccc3c(c2)cc(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1
InChIInChI=1S/C19H20N6O/c1-23-10-15(9-21-23)13-3-4-17-14(7-13)8-18(24(17)2)19(26)22-16-5-6-25(11-16)12-20/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyALGBHFWLYPYQPF-MRXNPFEDSA-N
XLogP1.86
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide (CID 122590784) is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide is Cn1cc(-c2ccc3c(c2)cc(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The InChIKey is ALGBHFWLYPYQPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N6O/c1-23-10-15(9-21-23)13-3-4-17-14(7-13)8-18(24(17)2)19(26)22-16-5-6-25(11-16)12-20/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide is sourced from PubChem (CID 122590784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).