benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate

C26H31N3O3 — CID 10274503

IUPACbenzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCC(=O)N(C)C1CCN(CCc2ccc3[nH]c(C)c(C(=O)OCc4ccccc4)c3c2)C1
InChIInChI=1S/C26H31N3O3/c1-18-25(26(31)32-17-21-7-5-4-6-8-21)23-15-20(9-10-24(23)27-18)11-13-29-14-12-22(16-29)28(3)19(2)30/h4-10,15,22,27H,11-14,16-17H2,1-3H3
InChIKeyWCMDQYPWJQQYIJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.93
Rot. Bonds7

About benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate

benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate (PubChem CID 10274503) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
PubChem CID10274503
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Namebenzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCC(=O)N(C)C1CCN(CCc2ccc3[nH]c(C)c(C(=O)OCc4ccccc4)c3c2)C1
InChIInChI=1S/C26H31N3O3/c1-18-25(26(31)32-17-21-7-5-4-6-8-21)23-15-20(9-10-24(23)27-18)11-13-29-14-12-22(16-29)28(3)19(2)30/h4-10,15,22,27H,11-14,16-17H2,1-3H3
InChIKeyWCMDQYPWJQQYIJ-UHFFFAOYSA-N
XLogP3.93
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate
CID 70491439
2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 22311878
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 22311954
benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
CID 160718539
[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate
CID 23326408
benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393884
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate
CID 142169856

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate (CID 10274503) is benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate is CC(=O)N(C)C1CCN(CCc2ccc3[nH]c(C)c(C(=O)OCc4ccccc4)c3c2)C1.
What is the InChIKey of benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is WCMDQYPWJQQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-18-25(26(31)32-17-21-7-5-4-6-8-21)23-15-20(9-10-24(23)27-18)11-13-29-14-12-22(16-29)28(3)19(2)30/h4-10,15,22,27H,11-14,16-17H2,1-3H3.
What are the key properties of benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate?
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 10274503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).