prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H22BrN5O2 — CID 89358668

About prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 89358668) has the molecular formula C24H22BrN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 89358668
• Molecular Formula: C24H22BrN5O2
• Molecular Weight: 492.38 g/mol
• Exact Mass: 491.10
• IUPAC Name: prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: C=C(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
• InChI: InChI=1S/C24H22BrN5O2/c1-14(2)32-24(31)30-9-6-15(7-10-30)21-12-18-22(19(25)13-27-23(18)29-21)28-17-3-4-20-16(11-17)5-8-26-20/h3-6,8,11-13,26H,1,7,9-10H2,2H3,(H2,27,28,29)
• InChIKey: HMGFAXULPPKYCS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 86.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.38
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 89358668) is prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1.

What is the InChIKey of prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is HMGFAXULPPKYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2/c1-14(2)32-24(31)30-9-6-15(7-10-30)21-12-18-22(19(25)13-27-23(18)29-21)28-17-3-4-20-16(11-17)5-8-26-20/h3-6,8,11-13,26H,1,7,9-10H2,2H3,(H2,27,28,29).

What are the key properties of prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 6.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 89358668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).