N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide

C28H35N3O2 — CID 83279781

IUPACN-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)cc(C(=O)N1CCCC1)n2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O2/c1-19(2)26(32)29-23-12-13-24-21(16-23)17-25(27(33)30-14-6-7-15-30)31(24)18-20-8-10-22(11-9-20)28(3,4)5/h8-13,16-17,19H,6-7,14-15,18H2,1-5H3,(H,29,32)
InChIKeyFXNVQQMEYGAUPQ-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.82
Rot. Bonds5

About N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide

N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide (PubChem CID 83279781) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide
PubChem CID83279781
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC NameN-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)cc(C(=O)N1CCCC1)n2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35N3O2/c1-19(2)26(32)29-23-12-13-24-21(16-23)17-25(27(33)30-14-6-7-15-30)31(24)18-20-8-10-22(11-9-20)28(3,4)5/h8-13,16-17,19H,6-7,14-15,18H2,1-5H3,(H,29,32)
InChIKeyFXNVQQMEYGAUPQ-UHFFFAOYSA-N
XLogP5.82
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.82
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-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide (CID 83279781) is N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2c(c1)cc(C(=O)N1CCCC1)n2Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide?
The InChIKey is FXNVQQMEYGAUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-19(2)26(32)29-23-12-13-24-21(16-23)17-25(27(33)30-14-6-7-15-30)31(24)18-20-8-10-22(11-9-20)28(3,4)5/h8-13,16-17,19H,6-7,14-15,18H2,1-5H3,(H,29,32).
What are the key properties of N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide?
N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide has a molecular weight of 445.61 g/mol, XLogP of 5.82, 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-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 83279781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).