2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

C21H25N3O3 — CID 42650547

IUPAC2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCN(C)CCNC(C(=O)O)c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C21H25N3O3/c1-24(2)11-10-22-20(21(25)26)18-13-23-19-9-8-16(12-17(18)19)27-14-15-6-4-3-5-7-15/h3-9,12-13,20,22-23H,10-11,14H2,1-2H3,(H,25,26)
InChIKeyDGXQYVPCZOTPPW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.02
Rot. Bonds9

About 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 42650547) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID42650547
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCN(C)CCNC(C(=O)O)c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C21H25N3O3/c1-24(2)11-10-22-20(21(25)26)18-13-23-19-9-8-16(12-17(18)19)27-14-15-6-4-3-5-7-15/h3-9,12-13,20,22-23H,10-11,14H2,1-2H3,(H,25,26)
InChIKeyDGXQYVPCZOTPPW-UHFFFAOYSA-N
XLogP3.02
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 170858023
(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39043538
(2S)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39354333
(3R)-1,3-diphenyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 50901902
(2S)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39041298
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
2-chloro-1-(5-phenylmethoxy-1H-indol-3-yl)ethanone
CID 10891912
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42654706
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate
CID 155160271
5-phenylmethoxy-3-(1-pyridin-4-ylethyl)-1H-indole
CID 90344559

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 42650547) is 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is CN(C)CCNC(C(=O)O)c1c[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is DGXQYVPCZOTPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-24(2)11-10-22-20(21(25)26)18-13-23-19-9-8-16(12-17(18)19)27-14-15-6-4-3-5-7-15/h3-9,12-13,20,22-23H,10-11,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 367.45 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42650547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).