3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide

C47H58N4O3 — CID 91254276

IUPAC3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2ccc3ccn(CCO)c3c2)cc1.CCCn1ccc2cc(NC(=O)CCc3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C24H30N2O.C23H28N2O2/c1-5-15-26-16-14-19-17-21(11-12-22(19)26)25-23(27)13-8-18-6-9-20(10-7-18)24(2,3)4;1-23(2,3)19-8-4-17(5-9-19)6-11-22(27)24-20-10-7-18-12-13-25(14-15-26)21(18)16-20/h6-7,9-12,14,16-17H,5,8,13,15H2,1-4H3,(H,25,27);4-5,7-10,12-13,16,26H,6,11,14-15H2,1-3H3,(H,24,27)
InChIKeyBJYJUHVHFYGLKS-UHFFFAOYSA-N
MW727.01 g/mol
LogP10.42
Rot. Bonds12

About 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide

3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide (PubChem CID 91254276) has the molecular formula C47H58N4O3 and a molecular weight of 727.01 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide
PubChem CID91254276
Molecular FormulaC47H58N4O3
Molecular Weight727.01 g/mol
Exact Mass726.45
IUPAC Name3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2ccc3ccn(CCO)c3c2)cc1.CCCn1ccc2cc(NC(=O)CCc3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C24H30N2O.C23H28N2O2/c1-5-15-26-16-14-19-17-21(11-12-22(19)26)25-23(27)13-8-18-6-9-20(10-7-18)24(2,3)4;1-23(2,3)19-8-4-17(5-9-19)6-11-22(27)24-20-10-7-18-12-13-25(14-15-26)21(18)16-20/h6-7,9-12,14,16-17H,5,8,13,15H2,1-4H3,(H,25,27);4-5,7-10,12-13,16,26H,6,11,14-15H2,1-3H3,(H,24,27)
InChIKeyBJYJUHVHFYGLKS-UHFFFAOYSA-N
XLogP10.42
TPSA88.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide (CID 91254276) is 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide is CC(C)(C)c1ccc(CCC(=O)Nc2ccc3ccn(CCO)c3c2)cc1.CCCn1ccc2cc(NC(=O)CCc3ccc(C(C)(C)C)cc3)ccc21.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide?
The InChIKey is BJYJUHVHFYGLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.C23H28N2O2/c1-5-15-26-16-14-19-17-21(11-12-22(19)26)25-23(27)13-8-18-6-9-20(10-7-18)24(2,3)4;1-23(2,3)19-8-4-17(5-9-19)6-11-22(27)24-20-10-7-18-12-13-25(14-15-26)21(18)16-20/h6-7,9-12,14,16-17H,5,8,13,15H2,1-4H3,(H,25,27);4-5,7-10,12-13,16,26H,6,11,14-15H2,1-3H3,(H,24,27).
What are the key properties of 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide?
3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide has a molecular weight of 727.01 g/mol, XLogP of 10.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[1-(2-hydroxyethyl)indol-6-yl]propanamide;3-(4-tert-butylphenyl)-N-(1-propylindol-5-yl)propanamide is sourced from PubChem (CID 91254276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).