N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C30H24N6O — CID 162656290

About N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162656290) has the molecular formula C30H24N6O and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 162656290
• Molecular Formula: C30H24N6O
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.20
• IUPAC Name: N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c23)c1
• InChI: InChI=1S/C30H24N6O/c1-2-27(37)34-23-10-6-9-21(15-23)25-17-31-29-28(25)30(33-19-32-29)35-24-11-12-26-22(16-24)13-14-36(26)18-20-7-4-3-5-8-20/h2-17,19H,1,18H2,(H,34,37)(H2,31,32,33,35)
• InChIKey: DSSWGWQQJUPPOG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162656290) is N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c23)c1.

What is the InChIKey of N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The InChIKey is DSSWGWQQJUPPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O/c1-2-27(37)34-23-10-6-9-21(15-23)25-17-31-29-28(25)30(33-19-32-29)35-24-11-12-26-22(16-24)13-14-36(26)18-20-7-4-3-5-8-20/h2-17,19H,1,18H2,(H,34,37)(H2,31,32,33,35).

What are the key properties of N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(1-benzylindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162656290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).