(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide

C23H25N5O2 — CID 134563216

IUPAC(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide
SMILESC[C@H](N)C(=O)NCC1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H25N5O2/c1-14(24)23(30)26-13-15-11-18-20(19(29)12-15)22(27-17-5-3-2-4-6-17)21(28-18)16-7-9-25-10-8-16/h2-10,14-15,27-28H,11-13,24H2,1H3,(H,26,30)/t14-,15?/m0/s1
InChIKeyPVNRZVFZTWQELK-MLCCFXAWSA-N
MW403.49 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide

(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide (PubChem CID 134563216) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide
PubChem CID134563216
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide
SMILESC[C@H](N)C(=O)NCC1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H25N5O2/c1-14(24)23(30)26-13-15-11-18-20(19(29)12-15)22(27-17-5-3-2-4-6-17)21(28-18)16-7-9-25-10-8-16/h2-10,14-15,27-28H,11-13,24H2,1H3,(H,26,30)/t14-,15?/m0/s1
InChIKeyPVNRZVFZTWQELK-MLCCFXAWSA-N
XLogP3.03
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide (CID 134563216) is (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide is C[C@H](N)C(=O)NCC1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1.
What is the InChIKey of (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide?
The InChIKey is PVNRZVFZTWQELK-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14(24)23(30)26-13-15-11-18-20(19(29)12-15)22(27-17-5-3-2-4-6-17)21(28-18)16-7-9-25-10-8-16/h2-10,14-15,27-28H,11-13,24H2,1H3,(H,26,30)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide?
(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide has a molecular weight of 403.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide is sourced from PubChem (CID 134563216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).