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

C31H33N3O5 — CID 18709663

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(C)=O)cc1)C(C)=O
InChIInChI=1S/C31H33N3O5/c1-21(35)23-12-14-27(15-13-23)39-20-31(37)33-26(16-25-17-32-29-10-6-5-9-28(25)29)19-34(22(2)36)18-24-8-4-7-11-30(24)38-3/h4-15,17,26,32H,16,18-20H2,1-3H3,(H,33,37)
InChIKeyMAVDAPGOKWWCQV-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.53
Rot. Bonds12

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

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide (PubChem CID 18709663) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide
PubChem CID18709663
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(C)=O)cc1)C(C)=O
InChIInChI=1S/C31H33N3O5/c1-21(35)23-12-14-27(15-13-23)39-20-31(37)33-26(16-25-17-32-29-10-6-5-9-28(25)29)19-34(22(2)36)18-24-8-4-7-11-30(24)38-3/h4-15,17,26,32H,16,18-20H2,1-3H3,(H,33,37)
InChIKeyMAVDAPGOKWWCQV-UHFFFAOYSA-N
XLogP4.53
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.53
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-acetylphenoxy)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide (CID 18709663) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(C)=O)cc1)C(C)=O.
What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide?
The InChIKey is MAVDAPGOKWWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-21(35)23-12-14-27(15-13-23)39-20-31(37)33-26(16-25-17-32-29-10-6-5-9-28(25)29)19-34(22(2)36)18-24-8-4-7-11-30(24)38-3/h4-15,17,26,32H,16,18-20H2,1-3H3,(H,33,37).
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide has a molecular weight of 527.62 g/mol, XLogP of 4.53, 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-acetylphenoxy)acetamide is sourced from PubChem (CID 18709663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).