(3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide

C21H27N5O2 — CID 126435597

IUPAC(3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide
SMILESCC(C)(C)c1cc(CNC(=O)N2CCC[C@]3(C2)C(=O)Nc2ccccc23)[nH]n1
InChIInChI=1S/C21H27N5O2/c1-20(2,3)17-11-14(24-25-17)12-22-19(28)26-10-6-9-21(13-26)15-7-4-5-8-16(15)23-18(21)27/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)/t21-/m1/s1
InChIKeyRBWBRGILMSBWFA-OAQYLSRUSA-N
MW381.48 g/mol
LogP2.90
Rot. Bonds2

About (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide

(3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide (PubChem CID 126435597) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide
PubChem CID126435597
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide
SMILESCC(C)(C)c1cc(CNC(=O)N2CCC[C@]3(C2)C(=O)Nc2ccccc23)[nH]n1
InChIInChI=1S/C21H27N5O2/c1-20(2,3)17-11-14(24-25-17)12-22-19(28)26-10-6-9-21(13-26)15-7-4-5-8-16(15)23-18(21)27/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)/t21-/m1/s1
InChIKeyRBWBRGILMSBWFA-OAQYLSRUSA-N
XLogP2.90
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide?
The IUPAC name of (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide (CID 126435597) is (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide.
What is the SMILES notation for (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide?
The canonical SMILES for (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide is CC(C)(C)c1cc(CNC(=O)N2CCC[C@]3(C2)C(=O)Nc2ccccc23)[nH]n1.
What is the InChIKey of (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide?
The InChIKey is RBWBRGILMSBWFA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-20(2,3)17-11-14(24-25-17)12-22-19(28)26-10-6-9-21(13-26)15-7-4-5-8-16(15)23-18(21)27/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)/t21-/m1/s1.
What are the key properties of (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide?
(3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-oxospiro[1H-indole-3,3'-piperidine]-1'-carboxamide is sourced from PubChem (CID 126435597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).