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

C18H18N6O — CID 122590920

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCn1cc(-c2ccc3[nH]c(C(=O)N[C@@H]4CCN(C#N)C4)cc3c2)cn1
InChIInChI=1S/C18H18N6O/c1-23-9-14(8-20-23)12-2-3-16-13(6-12)7-17(22-16)18(25)21-15-4-5-24(10-15)11-19/h2-3,6-9,15,22H,4-5,10H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyUMJNRKKTDHUXSS-OAHLLOKOSA-N
MW334.38 g/mol
LogP1.85
Rot. Bonds3

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 122590920) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID122590920
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCn1cc(-c2ccc3[nH]c(C(=O)N[C@@H]4CCN(C#N)C4)cc3c2)cn1
InChIInChI=1S/C18H18N6O/c1-23-9-14(8-20-23)12-2-3-16-13(6-12)7-17(22-16)18(25)21-15-4-5-24(10-15)11-19/h2-3,6-9,15,22H,4-5,10H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyUMJNRKKTDHUXSS-OAHLLOKOSA-N
XLogP1.85
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
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]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 122590920) is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide is Cn1cc(-c2ccc3[nH]c(C(=O)N[C@@H]4CCN(C#N)C4)cc3c2)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is UMJNRKKTDHUXSS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N6O/c1-23-9-14(8-20-23)12-2-3-16-13(6-12)7-17(22-16)18(25)21-15-4-5-24(10-15)11-19/h2-3,6-9,15,22H,4-5,10H2,1H3,(H,21,25)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 122590920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).