(4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C21H25N3O4 — CID 97190781

IUPAC(4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C21H25N3O4/c1-23-19(26)12-16(20(27)28)21(23)8-10-24(11-9-21)18(25)7-6-14-13-22-17-5-3-2-4-15(14)17/h2-5,13,16,22H,6-12H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyALSIHPBTAWIPCY-MRXNPFEDSA-N
MW383.45 g/mol
LogP2.02
Rot. Bonds4

About (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97190781) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97190781
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C21H25N3O4/c1-23-19(26)12-16(20(27)28)21(23)8-10-24(11-9-21)18(25)7-6-14-13-22-17-5-3-2-4-15(14)17/h2-5,13,16,22H,6-12H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyALSIHPBTAWIPCY-MRXNPFEDSA-N
XLogP2.02
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72856512
1-methyl-2-oxo-8-(5-phenylpentanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72844884
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 103900607
1-[3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 17408046
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(1H-indol-3-yl)propan-1-one
CID 110156926
1-[3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888669
3-hydroxy-1-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-1-azaspiro[3.5]nonan-2-one
CID 91912868
3-(1H-indol-3-yl)-1-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110114301
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 115969994
1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256041
(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70749812

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97190781) is (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)CCc1c[nH]c3ccccc13)CC2.
What is the InChIKey of (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is ALSIHPBTAWIPCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-23-19(26)12-16(20(27)28)21(23)8-10-24(11-9-21)18(25)7-6-14-13-22-17-5-3-2-4-15(14)17/h2-5,13,16,22H,6-12H2,1H3,(H,27,28)/t16-/m1/s1.
What are the key properties of (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97190781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).