N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide

C31H41N3O3 — CID 143988831

IUPACN-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide
SMILESCCCc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4CCNC(C)=O)CC2)cc1OCC
InChIInChI=1S/C31H41N3O3/c1-7-9-22-10-11-24(20-27(22)37-8-2)31(14-15-31)29(36)33-25-12-13-26-23(18-25)19-28(30(4,5)6)34(26)17-16-32-21(3)35/h10-13,18-20H,7-9,14-17H2,1-6H3,(H,32,35)(H,33,36)
InChIKeyHOQWQUXGZXSNMI-UHFFFAOYSA-N
MW503.69 g/mol
LogP6.10
Rot. Bonds10

About N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide

N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide (PubChem CID 143988831) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide
PubChem CID143988831
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC NameN-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide
SMILESCCCc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4CCNC(C)=O)CC2)cc1OCC
InChIInChI=1S/C31H41N3O3/c1-7-9-22-10-11-24(20-27(22)37-8-2)31(14-15-31)29(36)33-25-12-13-26-23(18-25)19-28(30(4,5)6)34(26)17-16-32-21(3)35/h10-13,18-20H,7-9,14-17H2,1-6H3,(H,32,35)(H,33,36)
InChIKeyHOQWQUXGZXSNMI-UHFFFAOYSA-N
XLogP6.10
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-acetyl-2-tert-butylindol-5-yl)-1-(3,4-diethylphenyl)cyclopropane-1-carboxamide
CID 121258485
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129212
N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 163824147
N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;bis(N-[1-(2-azidoethyl)-2-tert-butylindol-5-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide);bis(1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-2,3-dihydro-1H-indol-5-yl)cyclopropane-1-carboxamide);bis(2-chloroacetaldehyde);methane;methoxymethane
CID 159999911
CID 89328997
CID 89328997
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
CID 167278364
N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 59129490
N-(1-tert-butylindol-5-yl)-1-(4-ethoxyphenyl)cyclopropane-1-carboxamide
CID 122693347
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159884082
N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-[4-(dihydroxymethoxy)-3-methoxyphenyl]cyclopropane-1-carboxamide;ethane
CID 143558986
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide (CID 143988831) is N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide is CCCc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4CCNC(C)=O)CC2)cc1OCC.
What is the InChIKey of N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide?
The InChIKey is HOQWQUXGZXSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-7-9-22-10-11-24(20-27(22)37-8-2)31(14-15-31)29(36)33-25-12-13-26-23(18-25)19-28(30(4,5)6)34(26)17-16-32-21(3)35/h10-13,18-20H,7-9,14-17H2,1-6H3,(H,32,35)(H,33,36).
What are the key properties of N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide?
N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 143988831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).