4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride

C121H136BBr2Cl2N13O10 — CID 162085591

IUPAC4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride
SMILESBrC1CCNCC1.Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCC(n2ccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)n1ccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC=O.Cl.Cl.c1ccc2c(c1)Cc1nccc(-c3cc[nH]c3)c1-2.c1ccc2c(c1)Cc1nccc(-c3ccn(C4CCNCC4)c3)c1-2
InChIInChI=1S/C26H29N3O2.C21H21N3.C21H20N2O2.C16H12N2.C15H24BNO4.C12H8BrN.C5H10BrN.C5H10O2.2ClH/c1-26(2,3)31-25(30)28-14-10-20(11-15-28)29-13-9-19(17-29)22-8-12-27-23-16-18-6-4-5-7-21(18)24(22)23;1-2-4-18-15(3-1)13-20-21(18)19(7-11-23-20)16-8-12-24(14-16)17-5-9-22-10-6-17;1-21(2,3)25-20(24)23-11-9-15(13-23)17-8-10-22-18-12-14-6-4-5-7-16(14)19(17)18;1-2-4-13-11(3-1)9-15-16(13)14(6-8-18-15)12-5-7-17-10-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;6-5-1-3-7-4-2-5;1-5(2,3)7-4-6;;/h4-9,12-13,17,20H,10-11,14-16H2,1-3H3;1-4,7-8,11-12,14,17,22H,5-6,9-10,13H2;4-11,13H,12H2,1-3H3;1-8,10,17H,9H2;8-10H,1-7H3;1-6H,7H2;5,7H,1-4H2;4H,1-3H3;2*1H
InChIKeyGWNCWZXFMHEUEF-UHFFFAOYSA-N
MW2174.03 g/mol
LogP27.21
Rot. Bonds8

About 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride

4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride (PubChem CID 162085591) has the molecular formula C121H136BBr2Cl2N13O10 and a molecular weight of 2174.03 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride.

Molecular Properties

Compound Name4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride
PubChem CID162085591
Molecular FormulaC121H136BBr2Cl2N13O10
Molecular Weight2174.03 g/mol
Exact Mass2169.84
IUPAC Name4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride
SMILESBrC1CCNCC1.Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCC(n2ccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)n1ccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC=O.Cl.Cl.c1ccc2c(c1)Cc1nccc(-c3cc[nH]c3)c1-2.c1ccc2c(c1)Cc1nccc(-c3ccn(C4CCNCC4)c3)c1-2
InChIInChI=1S/C26H29N3O2.C21H21N3.C21H20N2O2.C16H12N2.C15H24BNO4.C12H8BrN.C5H10BrN.C5H10O2.2ClH/c1-26(2,3)31-25(30)28-14-10-20(11-15-28)29-13-9-19(17-29)22-8-12-27-23-16-18-6-4-5-7-21(18)24(22)23;1-2-4-18-15(3-1)13-20-21(18)19(7-11-23-20)16-8-12-24(14-16)17-5-9-22-10-6-17;1-21(2,3)25-20(24)23-11-9-15(13-23)17-8-10-22-18-12-14-6-4-5-7-16(14)19(17)18;1-2-4-13-11(3-1)9-15-16(13)14(6-8-18-15)12-5-7-17-10-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;6-5-1-3-7-4-2-5;1-5(2,3)7-4-6;;/h4-9,12-13,17,20H,10-11,14-16H2,1-3H3;1-4,7-8,11-12,14,17,22H,5-6,9-10,13H2;4-11,13H,12H2,1-3H3;1-8,10,17H,9H2;8-10H,1-7H3;1-6H,7H2;5,7H,1-4H2;4H,1-3H3;2*1H
InChIKeyGWNCWZXFMHEUEF-UHFFFAOYSA-N
XLogP27.21
TPSA250.92 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002174.03
LogP ≤ 527.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride?
The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride (CID 162085591) is 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride.
What is the SMILES notation for 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride?
The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride is BrC1CCNCC1.Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCC(n2ccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)n1ccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC=O.Cl.Cl.c1ccc2c(c1)Cc1nccc(-c3cc[nH]c3)c1-2.c1ccc2c(c1)Cc1nccc(-c3ccn(C4CCNCC4)c3)c1-2.
What is the InChIKey of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride?
The InChIKey is GWNCWZXFMHEUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.C21H21N3.C21H20N2O2.C16H12N2.C15H24BNO4.C12H8BrN.C5H10BrN.C5H10O2.2ClH/c1-26(2,3)31-25(30)28-14-10-20(11-15-28)29-13-9-19(17-29)22-8-12-27-23-16-18-6-4-5-7-21(18)24(22)23;1-2-4-18-15(3-1)13-20-21(18)19(7-11-23-20)16-8-12-24(14-16)17-5-9-22-10-6-17;1-21(2,3)25-20(24)23-11-9-15(13-23)17-8-10-22-18-12-14-6-4-5-7-16(14)19(17)18;1-2-4-13-11(3-1)9-15-16(13)14(6-8-18-15)12-5-7-17-10-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;6-5-1-3-7-4-2-5;1-5(2,3)7-4-6;;/h4-9,12-13,17,20H,10-11,14-16H2,1-3H3;1-4,7-8,11-12,14,17,22H,5-6,9-10,13H2;4-11,13H,12H2,1-3H3;1-8,10,17H,9H2;8-10H,1-7H3;1-6H,7H2;5,7H,1-4H2;4H,1-3H3;2*1H.
What are the key properties of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride?
4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride has a molecular weight of 2174.03 g/mol, XLogP of 27.21, 8 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9H-indeno[2,1-b]pyridine;4-bromopiperidine;tert-butyl formate;tert-butyl 3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrole-1-carboxylate;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)pyrrol-1-yl]piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(1-piperidin-4-ylpyrrol-3-yl)-9H-indeno[2,1-b]pyridine;4-(1H-pyrrol-3-yl)-9H-indeno[2,1-b]pyridine;dihydrochloride is sourced from PubChem (CID 162085591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).