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

C27H31N3 — CID 67141610

IUPACN-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(NCc3ccccc3)nccc12
InChIInChI=1S/C27H31N3/c1-19-20(2)30(18-22-11-13-23(14-12-22)27(3,4)5)25-24(19)15-16-28-26(25)29-17-21-9-7-6-8-10-21/h6-16H,17-18H2,1-5H3,(H,28,29)
InChIKeyLSYZCYUGJQHGPY-UHFFFAOYSA-N
MW397.57 g/mol
LogP6.61
Rot. Bonds5

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

N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine (PubChem CID 67141610) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine.

Molecular Properties

Compound NameN-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine
PubChem CID67141610
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC NameN-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine
SMILESCc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(NCc3ccccc3)nccc12
InChIInChI=1S/C27H31N3/c1-19-20(2)30(18-22-11-13-23(14-12-22)27(3,4)5)25-24(19)15-16-28-26(25)29-17-21-9-7-6-8-10-21/h6-16H,17-18H2,1-5H3,(H,28,29)
InChIKeyLSYZCYUGJQHGPY-UHFFFAOYSA-N
XLogP6.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine?
The IUPAC name of N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine (CID 67141610) is N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine.
What is the SMILES notation for N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine?
The canonical SMILES for N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine is Cc1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c(NCc3ccccc3)nccc12.
What is the InChIKey of N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine?
The InChIKey is LSYZCYUGJQHGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3/c1-19-20(2)30(18-22-11-13-23(14-12-22)27(3,4)5)25-24(19)15-16-28-26(25)29-17-21-9-7-6-8-10-21/h6-16H,17-18H2,1-5H3,(H,28,29).
What are the key properties of N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine?
N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine has a molecular weight of 397.57 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine is sourced from PubChem (CID 67141610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).