2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol

C21H26N2O — CID 162437977

IUPAC2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol
SMILESCc1cc(O)c(C)c(C)c1Cc1ccc2c(n1)c(C(C)C)cn2C
InChIInChI=1S/C21H26N2O/c1-12(2)18-11-23(6)19-8-7-16(22-21(18)19)10-17-13(3)9-20(24)15(5)14(17)4/h7-9,11-12,24H,10H2,1-6H3
InChIKeyFMLIJVXMGBWFMQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.92
Rot. Bonds3

About 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol

2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol (PubChem CID 162437977) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol.

Molecular Properties

Compound Name2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol
PubChem CID162437977
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol
SMILESCc1cc(O)c(C)c(C)c1Cc1ccc2c(n1)c(C(C)C)cn2C
InChIInChI=1S/C21H26N2O/c1-12(2)18-11-23(6)19-8-7-16(22-21(18)19)10-17-13(3)9-20(24)15(5)14(17)4/h7-9,11-12,24H,10H2,1-6H3
InChIKeyFMLIJVXMGBWFMQ-UHFFFAOYSA-N
XLogP4.92
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol?
The IUPAC name of 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol (CID 162437977) is 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol.
What is the SMILES notation for 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol?
The canonical SMILES for 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol is Cc1cc(O)c(C)c(C)c1Cc1ccc2c(n1)c(C(C)C)cn2C.
What is the InChIKey of 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol?
The InChIKey is FMLIJVXMGBWFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-12(2)18-11-23(6)19-8-7-16(22-21(18)19)10-17-13(3)9-20(24)15(5)14(17)4/h7-9,11-12,24H,10H2,1-6H3.
What are the key properties of 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol?
2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol has a molecular weight of 322.45 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-[(1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridin-5-yl)methyl]phenol is sourced from PubChem (CID 162437977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).