N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide

C33H39N3O5 — CID 122609724

IUPACN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(C(=O)c2cc3ccccc3[nH]2)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C33H39N3O5/c1-20(2)21-13-15-24(16-14-21)36(32(38)26-17-22-11-9-10-12-25(22)34-26)29(31(37)35-33(3,4)5)23-18-27(39-6)30(41-8)28(19-23)40-7/h9-20,29,34H,1-8H3,(H,35,37)
InChIKeyMBGBDAZROSKLER-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.62
Rot. Bonds9

About N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide (PubChem CID 122609724) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide
PubChem CID122609724
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(C(=O)c2cc3ccccc3[nH]2)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C33H39N3O5/c1-20(2)21-13-15-24(16-14-21)36(32(38)26-17-22-11-9-10-12-25(22)34-26)29(31(37)35-33(3,4)5)23-18-27(39-6)30(41-8)28(19-23)40-7/h9-20,29,34H,1-8H3,(H,35,37)
InChIKeyMBGBDAZROSKLER-UHFFFAOYSA-N
XLogP6.62
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide (CID 122609724) is N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide is COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)c2cc3ccccc3[nH]2)c2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
The InChIKey is MBGBDAZROSKLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-20(2)21-13-15-24(16-14-21)36(32(38)26-17-22-11-9-10-12-25(22)34-26)29(31(37)35-33(3,4)5)23-18-27(39-6)30(41-8)28(19-23)40-7/h9-20,29,34H,1-8H3,(H,35,37).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide has a molecular weight of 557.69 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 122609724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).