N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C25H24N4O — CID 69014504

IUPACN-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C=Cc1c[nH]c2ncccc12
InChIInChI=1S/C25H24N4O/c26-16-22(15-18-8-10-20(11-9-18)19-5-2-1-3-6-19)29-24(30)13-12-21-17-28-25-23(21)7-4-14-27-25/h1-14,17,22H,15-16,26H2,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyBMZJZDLGXMJKKY-QFIPXVFZSA-N
MW396.49 g/mol
LogP3.93
Rot. Bonds7

About N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 69014504) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID69014504
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C=Cc1c[nH]c2ncccc12
InChIInChI=1S/C25H24N4O/c26-16-22(15-18-8-10-20(11-9-18)19-5-2-1-3-6-19)29-24(30)13-12-21-17-28-25-23(21)7-4-14-27-25/h1-14,17,22H,15-16,26H2,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyBMZJZDLGXMJKKY-QFIPXVFZSA-N
XLogP3.93
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 69014504) is N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is NC[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C=Cc1c[nH]c2ncccc12.
What is the InChIKey of N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is BMZJZDLGXMJKKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N4O/c26-16-22(15-18-8-10-20(11-9-18)19-5-2-1-3-6-19)29-24(30)13-12-21-17-28-25-23(21)7-4-14-27-25/h1-14,17,22H,15-16,26H2,(H,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 69014504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).