methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

C31H30N4O3 — CID 68753929

IUPACmethyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccccc1)NCCc1ccccn1
InChIInChI=1S/C31H30N4O3/c1-38-31(37)27-20-24(23-10-15-32-16-11-23)21-29-26(27)13-18-35(29)30(36)28(19-22-7-3-2-4-8-22)34-17-12-25-9-5-6-14-33-25/h2-11,14-16,20-21,28,34H,12-13,17-19H2,1H3/t28-/m0/s1
InChIKeyNYKBEHOJTFPOGQ-NDEPHWFRSA-N
MW506.61 g/mol
LogP4.26
Rot. Bonds9

About methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (PubChem CID 68753929) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
PubChem CID68753929
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Namemethyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccccc1)NCCc1ccccn1
InChIInChI=1S/C31H30N4O3/c1-38-31(37)27-20-24(23-10-15-32-16-11-23)21-29-26(27)13-18-35(29)30(36)28(19-22-7-3-2-4-8-22)34-17-12-25-9-5-6-14-33-25/h2-11,14-16,20-21,28,34H,12-13,17-19H2,1H3/t28-/m0/s1
InChIKeyNYKBEHOJTFPOGQ-NDEPHWFRSA-N
XLogP4.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (CID 68753929) is methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is COC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccccc1)NCCc1ccccn1.
What is the InChIKey of methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The InChIKey is NYKBEHOJTFPOGQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-38-31(37)27-20-24(23-10-15-32-16-11-23)21-29-26(27)13-18-35(29)30(36)28(19-22-7-3-2-4-8-22)34-17-12-25-9-5-6-14-33-25/h2-11,14-16,20-21,28,34H,12-13,17-19H2,1H3/t28-/m0/s1.
What are the key properties of methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 68753929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).