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

C30H33N3O5 — CID 18709649

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
InChIInChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)
InChIKeyDSTYJOGFMWNGFG-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.82
Rot. Bonds12

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

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide (PubChem CID 18709649) 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-(hydroxymethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide
PubChem CID18709649
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-(hydroxymethyl)phenoxy]acetamide
SMILESCOc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
InChIInChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)
InChIKeyDSTYJOGFMWNGFG-UHFFFAOYSA-N
XLogP3.82
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Lanepitant
CID 3086681
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 9850771
1-[4-(diphenylmethyl)piperazin-1-yl]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3858663
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 9829083
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-ethanone
CID 9984109
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 9999722
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-aminomethyl-phenyl)-piperazin-1-yl]-ethanone
CID 10250834
LY303870;LY-303870;LY 303870
CID 10257218
N-[1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 10698096
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-piperazin-1-yl)-ethanone
CID 10720301
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-hydroxymethyl-phenoxy)-acetamide
CID 11756257
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2464912

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-(hydroxymethyl)phenoxy]acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide (CID 18709649) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)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-(hydroxymethyl)phenoxy]acetamide?
The InChIKey is DSTYJOGFMWNGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36).
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(hydroxymethyl)phenoxy]acetamide has a molecular weight of 515.61 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 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-(hydroxymethyl)phenoxy]acetamide is sourced from PubChem (CID 18709649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).