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

C35H41N3O5 — CID 122609708

IUPACN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cc3ccccc3[nH]2)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C35H41N3O5/c1-22(2)23-15-17-27(18-16-23)38(35(40)29-19-24-11-9-10-14-28(24)37-29)32(34(39)36-26-12-7-6-8-13-26)25-20-30(41-3)33(43-5)31(21-25)42-4/h9-11,14-22,26,32,37H,6-8,12-13H2,1-5H3,(H,36,39)
InChIKeyBPFDYDAPIUCRSN-UHFFFAOYSA-N
MW583.73 g/mol
LogP7.15
Rot. Bonds10

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

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide (PubChem CID 122609708) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide
PubChem CID122609708
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cc3ccccc3[nH]2)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C35H41N3O5/c1-22(2)23-15-17-27(18-16-23)38(35(40)29-19-24-11-9-10-14-28(24)37-29)32(34(39)36-26-12-7-6-8-13-26)25-20-30(41-3)33(43-5)31(21-25)42-4/h9-11,14-22,26,32,37H,6-8,12-13H2,1-5H3,(H,36,39)
InChIKeyBPFDYDAPIUCRSN-UHFFFAOYSA-N
XLogP7.15
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide (CID 122609708) is N-[2-(cyclohexylamino)-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-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cc3ccccc3[nH]2)c2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
The InChIKey is BPFDYDAPIUCRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-22(2)23-15-17-27(18-16-23)38(35(40)29-19-24-11-9-10-14-28(24)37-29)32(34(39)36-26-12-7-6-8-13-26)25-20-30(41-3)33(43-5)31(21-25)42-4/h9-11,14-22,26,32,37H,6-8,12-13H2,1-5H3,(H,36,39).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide has a molecular weight of 583.73 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-propan-2-ylphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 122609708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).