(2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid

C25H25N3O3 — CID 57193178

IUPAC(2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1=Cc2ccccc2C12CCNCC2
InChIInChI=1S/C25H25N3O3/c29-23(20-13-16-5-1-3-7-19(16)25(20)9-11-26-12-10-25)28-22(24(30)31)14-17-15-27-21-8-4-2-6-18(17)21/h1-8,13,15,22,26-27H,9-12,14H2,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyLTGFAAYCADHWQG-QFIPXVFZSA-N
MW415.49 g/mol
LogP3.00
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid (PubChem CID 57193178) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid
PubChem CID57193178
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1=Cc2ccccc2C12CCNCC2
InChIInChI=1S/C25H25N3O3/c29-23(20-13-16-5-1-3-7-19(16)25(20)9-11-26-12-10-25)28-22(24(30)31)14-17-15-27-21-8-4-2-6-18(17)21/h1-8,13,15,22,26-27H,9-12,14H2,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyLTGFAAYCADHWQG-QFIPXVFZSA-N
XLogP3.00
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid;morpholine
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CID 2304951
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
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3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
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CID 88873741
CID 88873741
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid (CID 57193178) is (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1=Cc2ccccc2C12CCNCC2.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid?
The InChIKey is LTGFAAYCADHWQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-23(20-13-16-5-1-3-7-19(16)25(20)9-11-26-12-10-25)28-22(24(30)31)14-17-15-27-21-8-4-2-6-18(17)21/h1-8,13,15,22,26-27H,9-12,14H2,(H,28,29)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(spiro[indene-1,4'-piperidine]-2-carbonylamino)propanoic acid is sourced from PubChem (CID 57193178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).