4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide

C78H82BBrF3IN9O7- — CID 159203109

IUPAC4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide
SMILESBrc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(B(O)O)c2)CC1.O=CC(F)(F)F.[I-].c1cc(-c2ccnc3c2-c2ccccc2C3)cc(N2CCNCC2)c1
InChIInChI=1S/C27H29N3O2.C22H21N3.C15H23BN2O4.C12H8BrN.C2HF3O.HI/c1-27(2,3)32-26(31)30-15-13-29(14-16-30)21-9-6-8-19(17-21)23-11-12-28-24-18-20-7-4-5-10-22(20)25(23)24;1-2-7-19-17(4-1)15-21-22(19)20(8-9-24-21)16-5-3-6-18(14-16)25-12-10-23-11-13-25;1-15(2,3)22-14(19)18-9-7-17(8-10-18)13-6-4-5-12(11-13)16(20)21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;3-2(4,5)1-6;/h4-12,17H,13-16,18H2,1-3H3;1-9,14,23H,10-13,15H2;4-6,11,20-21H,7-10H2,1-3H3;1-6H,7H2;1H;1H/p-1
InChIKeyYMTATFNIAYPEPZ-UHFFFAOYSA-M
MW1532.18 g/mol
LogP10.70
Rot. Bonds6

About 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide (PubChem CID 159203109) has the molecular formula C78H82BBrF3IN9O7- and a molecular weight of 1532.18 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)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide.

Molecular Properties

Compound Name4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide
PubChem CID159203109
Molecular FormulaC78H82BBrF3IN9O7-
Molecular Weight1532.18 g/mol
Exact Mass1530.46
IUPAC Name4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide
SMILESBrc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(B(O)O)c2)CC1.O=CC(F)(F)F.[I-].c1cc(-c2ccnc3c2-c2ccccc2C3)cc(N2CCNCC2)c1
InChIInChI=1S/C27H29N3O2.C22H21N3.C15H23BN2O4.C12H8BrN.C2HF3O.HI/c1-27(2,3)32-26(31)30-15-13-29(14-16-30)21-9-6-8-19(17-21)23-11-12-28-24-18-20-7-4-5-10-22(20)25(23)24;1-2-7-19-17(4-1)15-21-22(19)20(8-9-24-21)16-5-3-6-18(14-16)25-12-10-23-11-13-25;1-15(2,3)22-14(19)18-9-7-17(8-10-18)13-6-4-5-12(11-13)16(20)21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;3-2(4,5)1-6;/h4-12,17H,13-16,18H2,1-3H3;1-9,14,23H,10-13,15H2;4-6,11,20-21H,7-10H2,1-3H3;1-6H,7H2;1H;1H/p-1
InChIKeyYMTATFNIAYPEPZ-UHFFFAOYSA-M
XLogP10.70
TPSA177.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.18
LogP ≤ 510.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide with MolForge

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Related Compounds

acetic acid;4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[(E)-3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-enyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-enylpiperazine-1-carboxylate;methane;palladium;4-[(E)-3-piperazin-1-ylprop-1-enyl]-9H-indeno[2,1-b]pyridine;hydrochloride
CID 157241476
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl formate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)-4-pyridinyl]piperazine-1-carboxylate;4-(4-chloro-3-pyridinyl)-9H-indeno[2,1-b]pyridine;4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;piperazine;4-(4-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
CID 157618121
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[6-(9H-indeno[2,1-b]pyridin-4-yl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-1-carboxylate;4-(6-piperidin-4-yl-2-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
CID 158626529
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
CID 158678927
acetic acid;4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[(E)-3-(9H-indeno[2,1-b]pyridin-4-yl)prop-2-enyl]piperazine-1-carboxylate;tert-butyl 4-prop-2-enylpiperazine-1-carboxylate;palladium;4-[(E)-3-piperazin-1-ylprop-1-enyl]-9H-indeno[2,1-b]pyridine;hydrochloride
CID 158822442
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl formate;tert-butyl 4-[4-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;4-(3-chloro-4-pyridinyl)-9H-indeno[2,1-b]pyridine;3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;piperazine;4-(3-piperazin-1-yl-4-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
CID 158855913
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine
CID 159502605
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
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-(3-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;1,3-dibromobenzene;bis([3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid);4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;piperidine
CID 160723461
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
CID 161127937
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide
CID 161141996
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate;tert-butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;3-(9H-indeno[2,1-b]pyridin-4-yl)aniline
CID 161316458

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)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide?
The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide (CID 159203109) is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide.
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)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide?
The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide is Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(B(O)O)c2)CC1.O=CC(F)(F)F.[I-].c1cc(-c2ccnc3c2-c2ccccc2C3)cc(N2CCNCC2)c1.
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)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide?
The InChIKey is YMTATFNIAYPEPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N3O2.C22H21N3.C15H23BN2O4.C12H8BrN.C2HF3O.HI/c1-27(2,3)32-26(31)30-15-13-29(14-16-30)21-9-6-8-19(17-21)23-11-12-28-24-18-20-7-4-5-10-22(20)25(23)24;1-2-7-19-17(4-1)15-21-22(19)20(8-9-24-21)16-5-3-6-18(14-16)25-12-10-23-11-13-25;1-15(2,3)22-14(19)18-9-7-17(8-10-18)13-6-4-5-12(11-13)16(20)21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;3-2(4,5)1-6;/h4-12,17H,13-16,18H2,1-3H3;1-9,14,23H,10-13,15H2;4-6,11,20-21H,7-10H2,1-3H3;1-6H,7H2;1H;1H/p-1.
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)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide?
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide has a molecular weight of 1532.18 g/mol, XLogP of 10.70, 6 rotatable bonds, 3 hydrogen bond donors, and 14 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)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;2,2,2-trifluoroacetaldehyde;iodide is sourced from PubChem (CID 159203109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).