N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide

C31H35N3O4S — CID 3190776

IUPACN-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C31H35N3O4S/c1-37-27-15-14-21(17-28(27)38-2)30(31(36)33-23-9-4-3-5-10-23)34(20-24-11-8-16-39-24)29(35)18-22-19-32-26-13-7-6-12-25(22)26/h6-8,11-17,19,23,30,32H,3-5,9-10,18,20H2,1-2H3,(H,33,36)
InChIKeyCIHBJJHCQKOYNC-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.01
Rot. Bonds10

About N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide

N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 3190776) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
PubChem CID3190776
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC NameN-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C31H35N3O4S/c1-37-27-15-14-21(17-28(27)38-2)30(31(36)33-23-9-4-3-5-10-23)34(20-24-11-8-16-39-24)29(35)18-22-19-32-26-13-7-6-12-25(22)26/h6-8,11-17,19,23,30,32H,3-5,9-10,18,20H2,1-2H3,(H,33,36)
InChIKeyCIHBJJHCQKOYNC-UHFFFAOYSA-N
XLogP6.01
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)acetamide
CID 25309037
(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98097598
(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 25309081
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 98099116
N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3201979
(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 40785913
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 25308956
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936
N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 3190827
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155871
N-cyclohexyl-2-(1H-indol-3-yl)-2-[(3-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3191185

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide (CID 3190776) is N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is CIHBJJHCQKOYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-37-27-15-14-21(17-28(27)38-2)30(31(36)33-23-9-4-3-5-10-23)34(20-24-11-8-16-39-24)29(35)18-22-19-32-26-13-7-6-12-25(22)26/h6-8,11-17,19,23,30,32H,3-5,9-10,18,20H2,1-2H3,(H,33,36).
What are the key properties of N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide?
N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 545.71 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 3190776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).