4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride

C67H75BrClN9O4 — CID 159504914

About 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride (PubChem CID 159504914) has the molecular formula C67H75BrClN9O4 and a molecular weight of 1185.75 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride
• PubChem CID: 159504914
• Molecular Formula: C67H75BrClN9O4
• Molecular Weight: 1185.75 g/mol
• Exact Mass: 1183.48
• IUPAC Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride
• SMILES: Brc1ccnc2c1-c1ccccc1C2.C#CCN1CCN(C(=O)OC(C)(C)C)CC1.C(#Cc1ccnc2c1-c1ccccc1C2)CN1CCNCC1.CC(C)(C)OC(=O)N1CCN(CC#Cc2ccnc3c2-c2ccccc2C3)CC1.Cl
• InChI: InChI=1S/C24H27N3O2.C19H19N3.C12H8BrN.C12H20N2O2.ClH/c1-24(2,3)29-23(28)27-15-13-26(14-16-27)12-6-8-18-10-11-25-21-17-19-7-4-5-9-20(19)22(18)21;1-2-6-17-16(4-1)14-18-19(17)15(7-8-21-18)5-3-11-22-12-9-20-10-13-22;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;1-5-6-13-7-9-14(10-8-13)11(15)16-12(2,3)4;/h4-5,7,9-11H,12-17H2,1-3H3;1-2,4,6-8,20H,9-14H2;1-6H,7H2;1H,6-10H2,2-4H3;1H
• InChIKey: DPEOLONZQZYMFR-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 119.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.75
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride (CID 159504914) is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride.

What is the SMILES notation for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride is Brc1ccnc2c1-c1ccccc1C2.C#CCN1CCN(C(=O)OC(C)(C)C)CC1.C(#Cc1ccnc2c1-c1ccccc1C2)CN1CCNCC1.CC(C)(C)OC(=O)N1CCN(CC#Cc2ccnc3c2-c2ccccc2C3)CC1.Cl.

What is the InChIKey of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

The InChIKey is DPEOLONZQZYMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C19H19N3.C12H8BrN.C12H20N2O2.ClH/c1-24(2,3)29-23(28)27-15-13-26(14-16-27)12-6-8-18-10-11-25-21-17-19-7-4-5-9-20(19)22(18)21;1-2-6-17-16(4-1)14-18-19(17)15(7-8-21-18)5-3-11-22-12-9-20-10-13-22;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;1-5-6-13-7-9-14(10-8-13)11(15)16-12(2,3)4;/h4-5,7,9-11H,12-17H2,1-3H3;1-2,4,6-8,20H,9-14H2;1-6H,7H2;1H,6-10H2,2-4H3;1H.

What are the key properties of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride has a molecular weight of 1185.75 g/mol, XLogP of 10.48, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-ynyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperazine-1-carboxylate;4-(3-piperazin-1-ylprop-1-ynyl)-9H-indeno[2,1-b]pyridine;hydrochloride is sourced from PubChem (CID 159504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).