N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide

C33H33N3O2 — CID 135156924

IUPACN-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
SMILESC#Cc1ccc(C(=O)c2cccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)c2)cc1
InChIInChI=1S/C33H33N3O2/c1-3-23-15-17-25(18-16-23)32(37)27-11-7-9-24(19-27)22-34-28-12-8-13-29(21-28)36(4-2)33(38)31-20-26-10-5-6-14-30(26)35-31/h1,5-7,9-11,14-20,28-29,34-35H,4,8,12-13,21-22H2,2H3/t28-,29+/m1/s1
InChIKeyARIQCIDTPLDNBE-WDYNHAJCSA-N
MW503.65 g/mol
LogP5.94
Rot. Bonds8

About N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide

N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 135156924) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID135156924
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC NameN-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
SMILESC#Cc1ccc(C(=O)c2cccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)c2)cc1
InChIInChI=1S/C33H33N3O2/c1-3-23-15-17-25(18-16-23)32(37)27-11-7-9-24(19-27)22-34-28-12-8-13-29(21-28)36(4-2)33(38)31-20-26-10-5-6-14-30(26)35-31/h1,5-7,9-11,14-20,28-29,34-35H,4,8,12-13,21-22H2,2H3/t28-,29+/m1/s1
InChIKeyARIQCIDTPLDNBE-WDYNHAJCSA-N
XLogP5.94
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171020
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-[(3R)-3-(benzylamino)cyclohexyl]-N-ethyl-1H-indole-2-carboxamide;N-[(3R)-3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 161347630
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 170113162
N-[(1S,3R)-3-[[3-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155077096
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170990
N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155076800
N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
CID 135171332
N-[(5S)-5-(benzylamino)oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171025
N-[3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171015

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide (CID 135156924) is N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide is C#Cc1ccc(C(=O)c2cccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)c2)cc1.
What is the InChIKey of N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is ARIQCIDTPLDNBE-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-3-23-15-17-25(18-16-23)32(37)27-11-7-9-24(19-27)22-34-28-12-8-13-29(21-28)36(4-2)33(38)31-20-26-10-5-6-14-30(26)35-31/h1,5-7,9-11,14-20,28-29,34-35H,4,8,12-13,21-22H2,2H3/t28-,29+/m1/s1.
What are the key properties of N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 135156924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).