4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine

C53H64Cl2N10O4 — CID 87892707

IUPAC4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4c(Cl)ccnc4[nH]3)cn(C)c2cc1OCCN1CCCCC1C1CCNCC1.COc1cc2c(-c3cc4c(Cl)ccnc4[nH]3)cn(C)c2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C29H36ClN5O2.C24H28ClN5O2/c1-34-18-22(24-15-21-23(30)8-11-32-29(21)33-24)20-16-27(36-2)28(17-26(20)34)37-14-13-35-12-4-3-5-25(35)19-6-9-31-10-7-19;1-28-6-8-30(9-7-28)10-11-32-23-14-21-16(13-22(23)31-3)18(15-29(21)2)20-12-17-19(25)4-5-26-24(17)27-20/h8,11,15-19,25,31H,3-7,9-10,12-14H2,1-2H3,(H,32,33);4-5,12-15H,6-11H2,1-3H3,(H,26,27)
InChIKeyVRSKRBZOQHDTMB-UHFFFAOYSA-N
MW976.07 g/mol
LogP9.63
Rot. Bonds13

About 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine

4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 87892707) has the molecular formula C53H64Cl2N10O4 and a molecular weight of 976.07 g/mol. Its IUPAC name is 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID87892707
Molecular FormulaC53H64Cl2N10O4
Molecular Weight976.07 g/mol
Exact Mass974.45
IUPAC Name4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4c(Cl)ccnc4[nH]3)cn(C)c2cc1OCCN1CCCCC1C1CCNCC1.COc1cc2c(-c3cc4c(Cl)ccnc4[nH]3)cn(C)c2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C29H36ClN5O2.C24H28ClN5O2/c1-34-18-22(24-15-21-23(30)8-11-32-29(21)33-24)20-16-27(36-2)28(17-26(20)34)37-14-13-35-12-4-3-5-25(35)19-6-9-31-10-7-19;1-28-6-8-30(9-7-28)10-11-32-23-14-21-16(13-22(23)31-3)18(15-29(21)2)20-12-17-19(25)4-5-26-24(17)27-20/h8,11,15-19,25,31H,3-7,9-10,12-14H2,1-2H3,(H,32,33);4-5,12-15H,6-11H2,1-3H3,(H,26,27)
InChIKeyVRSKRBZOQHDTMB-UHFFFAOYSA-N
XLogP9.63
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.07
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine (CID 87892707) is 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc2c(-c3cc4c(Cl)ccnc4[nH]3)cn(C)c2cc1OCCN1CCCCC1C1CCNCC1.COc1cc2c(-c3cc4c(Cl)ccnc4[nH]3)cn(C)c2cc1OCCN1CCN(C)CC1.
What is the InChIKey of 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VRSKRBZOQHDTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2.C24H28ClN5O2/c1-34-18-22(24-15-21-23(30)8-11-32-29(21)33-24)20-16-27(36-2)28(17-26(20)34)37-14-13-35-12-4-3-5-25(35)19-6-9-31-10-7-19;1-28-6-8-30(9-7-28)10-11-32-23-14-21-16(13-22(23)31-3)18(15-29(21)2)20-12-17-19(25)4-5-26-24(17)27-20/h8,11,15-19,25,31H,3-7,9-10,12-14H2,1-2H3,(H,32,33);4-5,12-15H,6-11H2,1-3H3,(H,26,27).
What are the key properties of 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 976.07 g/mol, XLogP of 9.63, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-methoxy-1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-[5-methoxy-1-methyl-6-[2-(2-piperidin-4-ylpiperidin-1-yl)ethoxy]indol-3-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 87892707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).