N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide

C30H33N3O5 — CID 18709652

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
InChIInChI=1S/C30H33N3O5/c1-21(34)33(18-22-8-4-7-11-29(22)37-3)19-24(16-23-17-31-28-10-6-5-9-27(23)28)32-30(35)20-38-26-14-12-25(36-2)13-15-26/h4-15,17,24,31H,16,18-20H2,1-3H3,(H,32,35)
InChIKeySIBIOTUKPPIJSS-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.34
Rot. Bonds12

About N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 18709652) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide
PubChem CID18709652
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
InChIInChI=1S/C30H33N3O5/c1-21(34)33(18-22-8-4-7-11-29(22)37-3)19-24(16-23-17-31-28-10-6-5-9-27(23)28)32-30(35)20-38-26-14-12-25(36-2)13-15-26/h4-15,17,24,31H,16,18-20H2,1-3H3,(H,32,35)
InChIKeySIBIOTUKPPIJSS-UHFFFAOYSA-N
XLogP4.34
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide (CID 18709652) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1.
What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is SIBIOTUKPPIJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-21(34)33(18-22-8-4-7-11-29(22)37-3)19-24(16-23-17-31-28-10-6-5-9-27(23)28)32-30(35)20-38-26-14-12-25(36-2)13-15-26/h4-15,17,24,31H,16,18-20H2,1-3H3,(H,32,35).
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 515.61 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 18709652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).