tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride

C96H102Cl6N18O3 — CID 159131545

About tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride

tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride (PubChem CID 159131545) has the molecular formula C96H102Cl6N18O3 and a molecular weight of 1768.71 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride
• PubChem CID: 159131545
• Molecular Formula: C96H102Cl6N18O3
• Molecular Weight: 1768.71 g/mol
• Exact Mass: 1764.65
• IUPAC Name: tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1.CN1CCN(Cc2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1.Cl.Clc1ccc(-n2cc(CN3CCNCC3)c3ccncc32)cc1.N#CCCCN1CCC(c2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1.OCc1cn(-c2ccc(Cl)cc2)c2cnccc12
• InChI: InChI=1S/C23H27ClN4O2.C22H23ClN4.C19H21ClN4.C18H19ClN4.C14H11ClN2O.ClH/c1-23(2,3)30-22(29)27-12-10-26(11-13-27)15-17-16-28(19-6-4-18(24)5-7-19)21-14-25-9-8-20(17)21;23-18-3-5-19(6-4-18)27-16-21(20-7-11-25-15-22(20)27)17-8-13-26(14-9-17)12-2-1-10-24;1-22-8-10-23(11-9-22)13-15-14-24(17-4-2-16(20)3-5-17)19-12-21-7-6-18(15)19;19-15-1-3-16(4-2-15)23-13-14(12-22-9-7-20-8-10-22)17-5-6-21-11-18(17)23;15-11-1-3-12(4-2-11)17-8-10(9-18)13-5-6-16-7-14(13)17;/h4-9,14,16H,10-13,15H2,1-3H3;3-7,11,15-17H,1-2,8-9,12-14H2;2-7,12,14H,8-11,13H2,1H3;1-6,11,13,20H,7-10,12H2;1-8,18H,9H2;1H
• InChIKey: MWJOTZXYFCNEPR-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 190.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.71
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride?

The IUPAC name of tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride (CID 159131545) is tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride.

What is the SMILES notation for tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride?

The canonical SMILES for tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride is CC(C)(C)OC(=O)N1CCN(Cc2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1.CN1CCN(Cc2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1.Cl.Clc1ccc(-n2cc(CN3CCNCC3)c3ccncc32)cc1.N#CCCCN1CCC(c2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1.OCc1cn(-c2ccc(Cl)cc2)c2cnccc12.

What is the InChIKey of tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride?

The InChIKey is MWJOTZXYFCNEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2.C22H23ClN4.C19H21ClN4.C18H19ClN4.C14H11ClN2O.ClH/c1-23(2,3)30-22(29)27-12-10-26(11-13-27)15-17-16-28(19-6-4-18(24)5-7-19)21-14-25-9-8-20(17)21;23-18-3-5-19(6-4-18)27-16-21(20-7-11-25-15-22(20)27)17-8-13-26(14-9-17)12-2-1-10-24;1-22-8-10-23(11-9-22)13-15-14-24(17-4-2-16(20)3-5-17)19-12-21-7-6-18(15)19;19-15-1-3-16(4-2-15)23-13-14(12-22-9-7-20-8-10-22)17-5-6-21-11-18(17)23;15-11-1-3-12(4-2-11)17-8-10(9-18)13-5-6-16-7-14(13)17;/h4-9,14,16H,10-13,15H2,1-3H3;3-7,11,15-17H,1-2,8-9,12-14H2;2-7,12,14H,8-11,13H2,1H3;1-6,11,13,20H,7-10,12H2;1-8,18H,9H2;1H.

What are the key properties of tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride?

tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride has a molecular weight of 1768.71 g/mol, XLogP of 20.00, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methyl]piperazine-1-carboxylate;1-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine;1-(4-chlorophenyl)-3-(piperazin-1-ylmethyl)pyrrolo[2,3-c]pyridine;[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]methanol;4-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]butanenitrile;hydrochloride is sourced from PubChem (CID 159131545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).