benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate

C35H33N5O2 — CID 137403579

IUPACbenzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]c(C(=O)OCc7ccccc7)cc6c5)c4c3)cc2)CC1
InChIInChI=1S/C35H33N5O2/c1-39-13-15-40(16-14-39)22-24-7-9-26(10-8-24)29-18-30-31(21-37-34(30)36-20-29)27-11-12-32-28(17-27)19-33(38-32)35(41)42-23-25-5-3-2-4-6-25/h2-12,17-21,38H,13-16,22-23H2,1H3,(H,36,37)
InChIKeyPMTRYULGKPUUBJ-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.48
Rot. Bonds7

About benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate

benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate (PubChem CID 137403579) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate
PubChem CID137403579
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC Namebenzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]c(C(=O)OCc7ccccc7)cc6c5)c4c3)cc2)CC1
InChIInChI=1S/C35H33N5O2/c1-39-13-15-40(16-14-39)22-24-7-9-26(10-8-24)29-18-30-31(21-37-34(30)36-20-29)27-11-12-32-28(17-27)19-33(38-32)35(41)42-23-25-5-3-2-4-6-25/h2-12,17-21,38H,13-16,22-23H2,1H3,(H,36,37)
InChIKeyPMTRYULGKPUUBJ-UHFFFAOYSA-N
XLogP6.48
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate?
The IUPAC name of benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate (CID 137403579) is benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate?
The canonical SMILES for benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]c(C(=O)OCc7ccccc7)cc6c5)c4c3)cc2)CC1.
What is the InChIKey of benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate?
The InChIKey is PMTRYULGKPUUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c1-39-13-15-40(16-14-39)22-24-7-9-26(10-8-24)29-18-30-31(21-37-34(30)36-20-29)27-11-12-32-28(17-27)19-33(38-32)35(41)42-23-25-5-3-2-4-6-25/h2-12,17-21,38H,13-16,22-23H2,1H3,(H,36,37).
What are the key properties of benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate?
benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 137403579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).