1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane

C42H48N2O4 — CID 142999350

IUPAC1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
SMILESCC.CN(Cc1ccccc1)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C40H42N2O4.C2H6/c1-41(26-29-13-7-5-8-14-29)37(43)27-42-36-25-33(40(44)45)21-24-35(36)38(31-17-11-3-2-4-12-18-31)39(42)32-19-22-34(23-20-32)46-28-30-15-9-6-10-16-30;1-2/h5-10,13-16,19-25,31H,2-4,11-12,17-18,26-28H2,1H3,(H,44,45);1-2H3
InChIKeyHUCKSKQGTBWIOS-UHFFFAOYSA-N
MW644.86 g/mol
LogP10.10
Rot. Bonds10

About 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane

1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane (PubChem CID 142999350) has the molecular formula C42H48N2O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
PubChem CID142999350
Molecular FormulaC42H48N2O4
Molecular Weight644.86 g/mol
Exact Mass644.36
IUPAC Name1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
SMILESCC.CN(Cc1ccccc1)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C40H42N2O4.C2H6/c1-41(26-29-13-7-5-8-14-29)37(43)27-42-36-25-33(40(44)45)21-24-35(36)38(31-17-11-3-2-4-12-18-31)39(42)32-19-22-34(23-20-32)46-28-30-15-9-6-10-16-30;1-2/h5-10,13-16,19-25,31H,2-4,11-12,17-18,26-28H2,1H3,(H,44,45);1-2H3
InChIKeyHUCKSKQGTBWIOS-UHFFFAOYSA-N
XLogP10.10
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane with MolForge

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Related Compounds

3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 142999593
3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11387694
3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11376065
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11432311
3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69441952
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
CID 58923491
2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
CID 142999848
3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid
CID 46233036
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
2-[[2-[6-[benzyl(3-chloropropylsulfonyl)carbamoyl]-3-cyclohexyl-2-phenylindol-1-yl]acetyl]-methylamino]ethyl-(2,2-dimethylpropyl)carbamic acid
CID 66674975

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane?
The IUPAC name of 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane (CID 142999350) is 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane is CC.CN(Cc1ccccc1)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane?
The InChIKey is HUCKSKQGTBWIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O4.C2H6/c1-41(26-29-13-7-5-8-14-29)37(43)27-42-36-25-33(40(44)45)21-24-35(36)38(31-17-11-3-2-4-12-18-31)39(42)32-19-22-34(23-20-32)46-28-30-15-9-6-10-16-30;1-2/h5-10,13-16,19-25,31H,2-4,11-12,17-18,26-28H2,1H3,(H,44,45);1-2H3.
What are the key properties of 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane?
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane has a molecular weight of 644.86 g/mol, XLogP of 10.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane is sourced from PubChem (CID 142999350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).