N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide

C26H28ClN5O4 — CID 163683292

About N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide

N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide (PubChem CID 163683292) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
• PubChem CID: 163683292
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2(C)C
• InChI: InChI=1S/C26H28ClN5O4/c1-5-19(33)29-11-12-36-18-13-28-10-9-15(18)21-22(31-17-8-6-7-16(27)23(17)35-4)20-24(32-21)26(2,3)14-30-25(20)34/h5-10,13,31-32H,1,11-12,14H2,2-4H3,(H,29,33)(H,30,34)
• InChIKey: JMQKRROCUGOCFC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 117.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide (CID 163683292) is N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide is C=CC(=O)NCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2(C)C.

What is the InChIKey of N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?

The InChIKey is JMQKRROCUGOCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-5-19(33)29-11-12-36-18-13-28-10-9-15(18)21-22(31-17-8-6-7-16(27)23(17)35-4)20-24(32-21)26(2,3)14-30-25(20)34/h5-10,13,31-32H,1,11-12,14H2,2-4H3,(H,29,33)(H,30,34).

What are the key properties of N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?

N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide has a molecular weight of 509.99 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-7,7-dimethyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide is sourced from PubChem (CID 163683292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).