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

C38H39N11O3 — CID 159366054

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1nn(C)cc1-c1ccc2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]c2c1.Cc1noc(C)c1-c1ccc2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIInChI=1S/C19H20N6O.C19H19N5O2/c1-12-16(10-24(2)23-12)13-3-4-14-8-18(22-17(14)7-13)19(26)21-15-5-6-25(9-15)11-20;1-11-18(12(2)26-23-11)14-4-3-13-7-17(22-16(13)8-14)19(25)21-15-5-6-24(9-15)10-20/h3-4,7-8,10,15,22H,5-6,9H2,1-2H3,(H,21,26);3-4,7-8,15,22H,5-6,9H2,1-2H3,(H,21,25)/t2*15-/m11/s1
InChIKeyLJDJELCHTDZDLW-PZYGRECOSA-N
MW697.80 g/mol
LogP4.89
Rot. Bonds6

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 159366054) has the molecular formula C38H39N11O3 and a molecular weight of 697.80 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID159366054
Molecular FormulaC38H39N11O3
Molecular Weight697.80 g/mol
Exact Mass697.32
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1nn(C)cc1-c1ccc2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]c2c1.Cc1noc(C)c1-c1ccc2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIInChI=1S/C19H20N6O.C19H19N5O2/c1-12-16(10-24(2)23-12)13-3-4-14-8-18(22-17(14)7-13)19(26)21-15-5-6-25(9-15)11-20;1-11-18(12(2)26-23-11)14-4-3-13-7-17(22-16(13)8-14)19(25)21-15-5-6-24(9-15)10-20/h3-4,7-8,10,15,22H,5-6,9H2,1-2H3,(H,21,26);3-4,7-8,15,22H,5-6,9H2,1-2H3,(H,21,25)/t2*15-/m11/s1
InChIKeyLJDJELCHTDZDLW-PZYGRECOSA-N
XLogP4.89
TPSA187.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.80
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide with MolForge

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Related Compounds

3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indazol-3-yl]-1H-pyrrole-2-carboxamide
CID 164616518
US10343992, Example 155
CID 122590757
US10343992, Example 154
CID 122590850
US10343992, Example 128
CID 122590913
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-1H-pyrrole-2-carboxamide
CID 164617341
N-cyclopropyl-2-[6-(3,5-dimethylisoxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenyl-acetamide
CID 90448937
US10689345, Example 262
CID 134363655
4-[1-[(2,6-Difluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)indol-6-yl]-3,5-dimethyl-1,2-oxazole
CID 117628436
4-[1-[(2-Fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)indol-6-yl]-3,5-dimethyl-1,2-oxazole
CID 117628450
3,5-Dimethyl-4-[1-[phenyl(2-pyridyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indol-6-yl]isoxazole
CID 118059588
3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole
CID 118937158
3,5-Dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole
CID 118937166

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 159366054) is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-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)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1nn(C)cc1-c1ccc2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]c2c1.Cc1noc(C)c1-c1ccc2cc(C(=O)N[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)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is LJDJELCHTDZDLW-PZYGRECOSA-N. The full InChI is InChI=1S/C19H20N6O.C19H19N5O2/c1-12-16(10-24(2)23-12)13-3-4-14-8-18(22-17(14)7-13)19(26)21-15-5-6-25(9-15)11-20;1-11-18(12(2)26-23-11)14-4-3-13-7-17(22-16(13)8-14)19(25)21-15-5-6-24(9-15)10-20/h3-4,7-8,10,15,22H,5-6,9H2,1-2H3,(H,21,26);3-4,7-8,15,22H,5-6,9H2,1-2H3,(H,21,25)/t2*15-/m11/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 697.80 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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)-1H-indole-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1,3-dimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 159366054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).