1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine

C27H29ClN2O — CID 11540031

IUPAC1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(OCc3ccc(Cl)cc3)ccnc12
InChIInChI=1S/C27H29ClN2O/c1-18-19(2)30(16-20-6-10-22(11-7-20)27(3,4)5)26-24(14-15-29-25(18)26)31-17-21-8-12-23(28)13-9-21/h6-15H,16-17H2,1-5H3
InChIKeyHMZZLAKDRDPLFT-UHFFFAOYSA-N
MW433.00 g/mol
LogP7.23
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine

1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 11540031) has the molecular formula C27H29ClN2O and a molecular weight of 433.00 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
PubChem CID11540031
Molecular FormulaC27H29ClN2O
Molecular Weight433.00 g/mol
Exact Mass432.20
IUPAC Name1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(OCc3ccc(Cl)cc3)ccnc12
InChIInChI=1S/C27H29ClN2O/c1-18-19(2)30(16-20-6-10-22(11-7-20)27(3,4)5)26-24(14-15-29-25(18)26)31-17-21-8-12-23(28)13-9-21/h6-15H,16-17H2,1-5H3
InChIKeyHMZZLAKDRDPLFT-UHFFFAOYSA-N
XLogP7.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine (CID 11540031) is 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine is Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(OCc3ccc(Cl)cc3)ccnc12.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is HMZZLAKDRDPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O/c1-18-19(2)30(16-20-6-10-22(11-7-20)27(3,4)5)26-24(14-15-29-25(18)26)31-17-21-8-12-23(28)13-9-21/h6-15H,16-17H2,1-5H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine?
1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 433.00 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-7-[(4-chlorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 11540031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).