[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid

C22H30N4O4 — CID 166720999

IUPAC[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)N(CC(N)=O)c2ccccc23)C1
InChIInChI=1S/C22H30N4O4/c1-2-25(21(29)30)16-9-12-24(13-16)15-7-10-22(11-8-15)17-5-3-4-6-18(17)26(20(22)28)14-19(23)27/h3-6,15-16H,2,7-14H2,1H3,(H2,23,27)(H,29,30)/t15?,16-,22?/m0/s1
InChIKeyQRZHENBGDFCAKX-BXFSZVDSSA-N
MW414.51 g/mol
LogP1.77
Rot. Bonds5

About [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 166720999) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID166720999
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)N(CC(N)=O)c2ccccc23)C1
InChIInChI=1S/C22H30N4O4/c1-2-25(21(29)30)16-9-12-24(13-16)15-7-10-22(11-8-15)17-5-3-4-6-18(17)26(20(22)28)14-19(23)27/h3-6,15-16H,2,7-14H2,1H3,(H2,23,27)(H,29,30)/t15?,16-,22?/m0/s1
InChIKeyQRZHENBGDFCAKX-BXFSZVDSSA-N
XLogP1.77
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
CID 166721048
ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
CID 166721034
ethyl N-[(3S)-1-(1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl)pyrrolidin-3-yl]carbamate
CID 134439134
2-[(3R)-1'-(2-methylbenzoyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 96581096
2-[(3S)-1'-[(2,6-dimethylphenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 95717579
[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 166720977
2-[2-oxo-1'-(4,4,4-trifluorobutanoyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 70736858
2-[1'-(1,3-dimethylpyrazole-4-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 70733083
2-[1'-(6-ethylpyrimidin-4-yl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 70778039
2-[1'-[(5-methylthiophen-2-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 56892949
2-[1'-(3,4-dimethylbenzoyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 70723838
2-[(3S)-1'-(1-ethylpyrazole-4-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
CID 96581028

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 166720999) is [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)N(CC(N)=O)c2ccccc23)C1.
What is the InChIKey of [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is QRZHENBGDFCAKX-BXFSZVDSSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-2-25(21(29)30)16-9-12-24(13-16)15-7-10-22(11-8-15)17-5-3-4-6-18(17)26(20(22)28)14-19(23)27/h3-6,15-16H,2,7-14H2,1H3,(H2,23,27)(H,29,30)/t15?,16-,22?/m0/s1.
What are the key properties of [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 414.51 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 166720999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).