N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline

C27H30FN3 — CID 11676797

IUPACN-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(CNc3ccc(F)cc3)nccc12
InChIInChI=1S/C27H30FN3/c1-18-19(2)31(17-20-6-8-21(9-7-20)27(3,4)5)26-24(18)14-15-29-25(26)16-30-23-12-10-22(28)11-13-23/h6-15,30H,16-17H2,1-5H3
InChIKeyDJXKLESZCLHFQB-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.75
Rot. Bonds5

About N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline

N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline (PubChem CID 11676797) has the molecular formula C27H30FN3 and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline
PubChem CID11676797
Molecular FormulaC27H30FN3
Molecular Weight415.56 g/mol
Exact Mass415.24
IUPAC NameN-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(CNc3ccc(F)cc3)nccc12
InChIInChI=1S/C27H30FN3/c1-18-19(2)31(17-20-6-8-21(9-7-20)27(3,4)5)26-24(18)14-15-29-25(26)16-30-23-12-10-22(28)11-13-23/h6-15,30H,16-17H2,1-5H3
InChIKeyDJXKLESZCLHFQB-UHFFFAOYSA-N
XLogP6.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline (CID 11676797) is N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline is Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(CNc3ccc(F)cc3)nccc12.
What is the InChIKey of N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline?
The InChIKey is DJXKLESZCLHFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3/c1-18-19(2)31(17-20-6-8-21(9-7-20)27(3,4)5)26-24(18)14-15-29-25(26)16-30-23-12-10-22(28)11-13-23/h6-15,30H,16-17H2,1-5H3.
What are the key properties of N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline?
N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline has a molecular weight of 415.56 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 11676797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).