(2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

C31H33N5O3 — CID 135183189

IUPAC(2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C31H33N5O3/c1-22(37)27-20-35(28-14-13-24(18-26(27)28)34-25-11-6-15-32-19-25)21-30(38)36-17-7-12-29(36)31(39)33-16-5-10-23-8-3-2-4-9-23/h2-4,6,8-9,11,13-15,18-20,29,34H,5,7,10,12,16-17,21H2,1H3,(H,33,39)/t29-/m0/s1
InChIKeyHOGCEYLFDLEEBI-LJAQVGFWSA-N
MW523.64 g/mol
LogP4.72
Rot. Bonds10

About (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide (PubChem CID 135183189) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
PubChem CID135183189
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name(2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C31H33N5O3/c1-22(37)27-20-35(28-14-13-24(18-26(27)28)34-25-11-6-15-32-19-25)21-30(38)36-17-7-12-29(36)31(39)33-16-5-10-23-8-3-2-4-9-23/h2-4,6,8-9,11,13-15,18-20,29,34H,5,7,10,12,16-17,21H2,1H3,(H,33,39)/t29-/m0/s1
InChIKeyHOGCEYLFDLEEBI-LJAQVGFWSA-N
XLogP4.72
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide (CID 135183189) is (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCCCc2ccccc2)c2ccc(Nc3cccnc3)cc12.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is HOGCEYLFDLEEBI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-22(37)27-20-35(28-14-13-24(18-26(27)28)34-25-11-6-15-32-19-25)21-30(38)36-17-7-12-29(36)31(39)33-16-5-10-23-8-3-2-4-9-23/h2-4,6,8-9,11,13-15,18-20,29,34H,5,7,10,12,16-17,21H2,1H3,(H,33,39)/t29-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135183189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).