N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide

C32H36N4O5 — CID 57002255

IUPACN-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide
SMILESCNC(=O)Cc1ccc(OCC(=O)C(CNC(=O)CCc2ccccc2OC)C(N)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H36N4O5/c1-34-31(39)17-21-11-14-23(15-12-21)41-20-28(37)26(32(33)25-18-35-27-9-5-4-8-24(25)27)19-36-30(38)16-13-22-7-3-6-10-29(22)40-2/h3-12,14-15,18,26,32,35H,13,16-17,19-20,33H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyOPLTVIGYWRTXJD-UHFFFAOYSA-N
MW556.66 g/mol
LogP3.48
Rot. Bonds14

About N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide

N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide (PubChem CID 57002255) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide
PubChem CID57002255
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC NameN-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide
SMILESCNC(=O)Cc1ccc(OCC(=O)C(CNC(=O)CCc2ccccc2OC)C(N)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H36N4O5/c1-34-31(39)17-21-11-14-23(15-12-21)41-20-28(37)26(32(33)25-18-35-27-9-5-4-8-24(25)27)19-36-30(38)16-13-22-7-3-6-10-29(22)40-2/h3-12,14-15,18,26,32,35H,13,16-17,19-20,33H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyOPLTVIGYWRTXJD-UHFFFAOYSA-N
XLogP3.48
TPSA135.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1H-indol-3-yl)-2-[[2-[4-(2-methoxyethyl)phenoxy]acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide
CID 22627581
2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide
CID 18709653
2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014560
3-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 46533617
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17014566
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 60606874
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)propyl]propanamide
CID 70207021
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 55659713
2-(4-chlorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014563
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 24634626
3-(1H-indol-3-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
CID 7872799
3-(1H-indol-3-yl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 2552209

Frequently Asked Questions

What is the IUPAC name of N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide?
The IUPAC name of N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide (CID 57002255) is N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide is CNC(=O)Cc1ccc(OCC(=O)C(CNC(=O)CCc2ccccc2OC)C(N)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide?
The InChIKey is OPLTVIGYWRTXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-34-31(39)17-21-11-14-23(15-12-21)41-20-28(37)26(32(33)25-18-35-27-9-5-4-8-24(25)27)19-36-30(38)16-13-22-7-3-6-10-29(22)40-2/h3-12,14-15,18,26,32,35H,13,16-17,19-20,33H2,1-2H3,(H,34,39)(H,36,38).
What are the key properties of N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide?
N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide has a molecular weight of 556.66 g/mol, XLogP of 3.48, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[amino(1H-indol-3-yl)methyl]-4-[4-[2-(methylamino)-2-oxoethyl]phenoxy]-3-oxobutyl]-3-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 57002255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).