(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid

C31H35N3O3 — CID 69141083

IUPAC(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid
SMILESCC(C[C@H]1CC(N2C(=O)Cc3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H35N3O3/c1-23(32(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25)18-28-20-27(16-17-33(28)31(36)37)34-29-15-9-8-14-26(29)19-30(34)35/h2-15,23,27-28H,16-22H2,1H3,(H,36,37)/t23?,27?,28-/m0/s1
InChIKeyMHXGXLNSQXHLFZ-ZSLIBPKHSA-N
MW497.64 g/mol
LogP5.57
Rot. Bonds8

About (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid

(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid (PubChem CID 69141083) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid
PubChem CID69141083
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid
SMILESCC(C[C@H]1CC(N2C(=O)Cc3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H35N3O3/c1-23(32(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25)18-28-20-27(16-17-33(28)31(36)37)34-29-15-9-8-14-26(29)19-30(34)35/h2-15,23,27-28H,16-22H2,1H3,(H,36,37)/t23?,27?,28-/m0/s1
InChIKeyMHXGXLNSQXHLFZ-ZSLIBPKHSA-N
XLogP5.57
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid (CID 69141083) is (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid is CC(C[C@H]1CC(N2C(=O)Cc3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is MHXGXLNSQXHLFZ-ZSLIBPKHSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-23(32(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25)18-28-20-27(16-17-33(28)31(36)37)34-29-15-9-8-14-26(29)19-30(34)35/h2-15,23,27-28H,16-22H2,1H3,(H,36,37)/t23?,27?,28-/m0/s1.
What are the key properties of (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid?
(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 497.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69141083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).