[(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

C30H30N6O2 — CID 141269058

IUPAC[(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC[C@H](c2cc(-c3cc4ccccc4[nH]3)n[nH]2)C1)[C@H](C#N)n1ccc2ccccc21
InChIInChI=1S/C30H30N6O2/c1-30(2,28(18-31)36-15-13-20-8-4-6-12-27(20)36)38-29(37)35-14-7-10-22(19-35)24-17-26(34-33-24)25-16-21-9-3-5-11-23(21)32-25/h3-6,8-9,11-13,15-17,22,28,32H,7,10,14,19H2,1-2H3,(H,33,34)/t22-,28-/m0/s1
InChIKeyKFTIYZPBCRONOH-DWACAAAGSA-N
MW506.61 g/mol
LogP6.37
Rot. Bonds5

About [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

[(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 141269058) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID141269058
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name[(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC[C@H](c2cc(-c3cc4ccccc4[nH]3)n[nH]2)C1)[C@H](C#N)n1ccc2ccccc21
InChIInChI=1S/C30H30N6O2/c1-30(2,28(18-31)36-15-13-20-8-4-6-12-27(20)36)38-29(37)35-14-7-10-22(19-35)24-17-26(34-33-24)25-16-21-9-3-5-11-23(21)32-25/h3-6,8-9,11-13,15-17,22,28,32H,7,10,14,19H2,1-2H3,(H,33,34)/t22-,28-/m0/s1
InChIKeyKFTIYZPBCRONOH-DWACAAAGSA-N
XLogP6.37
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 141269058) is [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(OC(=O)N1CCC[C@H](c2cc(-c3cc4ccccc4[nH]3)n[nH]2)C1)[C@H](C#N)n1ccc2ccccc21.
What is the InChIKey of [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is KFTIYZPBCRONOH-DWACAAAGSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-30(2,28(18-31)36-15-13-20-8-4-6-12-27(20)36)38-29(37)35-14-7-10-22(19-35)24-17-26(34-33-24)25-16-21-9-3-5-11-23(21)32-25/h3-6,8-9,11-13,15-17,22,28,32H,7,10,14,19H2,1-2H3,(H,33,34)/t22-,28-/m0/s1.
What are the key properties of [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
[(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-1-indol-1-yl-2-methylpropan-2-yl] (3S)-3-[3-(1H-indol-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 141269058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).