methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate

C24H26BrN3O2 — CID 177301013

IUPACmethyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(C)c1
InChIInChI=1S/C24H26BrN3O2/c1-15-11-18(24(29)30-4)12-16(2)22(15)17-6-9-28(10-7-17)14-19-13-20-21(25)5-8-26-23(20)27(19)3/h5-6,8,11-13H,7,9-10,14H2,1-4H3
InChIKeyVPAMIKYDAARTTR-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.03
Rot. Bonds4

About methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate

methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate (PubChem CID 177301013) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
PubChem CID177301013
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC Namemethyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(C)c1
InChIInChI=1S/C24H26BrN3O2/c1-15-11-18(24(29)30-4)12-16(2)22(15)17-6-9-28(10-7-17)14-19-13-20-21(25)5-8-26-23(20)27(19)3/h5-6,8,11-13H,7,9-10,14H2,1-4H3
InChIKeyVPAMIKYDAARTTR-UHFFFAOYSA-N
XLogP5.03
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate (CID 177301013) is methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(C)c1.
What is the InChIKey of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
The InChIKey is VPAMIKYDAARTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2/c1-15-11-18(24(29)30-4)12-16(2)22(15)17-6-9-28(10-7-17)14-19-13-20-21(25)5-8-26-23(20)27(19)3/h5-6,8,11-13H,7,9-10,14H2,1-4H3.
What are the key properties of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate has a molecular weight of 468.40 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate is sourced from PubChem (CID 177301013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).