(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

C29H29N3O5 — CID 29111404

IUPAC(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H29N3O5/c33-29(34)28(32-12-10-31(11-13-32)17-21-6-9-26-27(14-21)37-19-36-26)24-16-30-25-15-22(7-8-23(24)25)35-18-20-4-2-1-3-5-20/h1-9,14-16,28,30H,10-13,17-19H2,(H,33,34)/t28-/m1/s1
InChIKeyHRBBXFHEUHOABN-MUUNZHRXSA-N
MW499.57 g/mol
LogP4.42
Rot. Bonds8

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 29111404) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID29111404
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H29N3O5/c33-29(34)28(32-12-10-31(11-13-32)17-21-6-9-26-27(14-21)37-19-36-26)24-16-30-25-15-22(7-8-23(24)25)35-18-20-4-2-1-3-5-20/h1-9,14-16,28,30H,10-13,17-19H2,(H,33,34)/t28-/m1/s1
InChIKeyHRBBXFHEUHOABN-MUUNZHRXSA-N
XLogP4.42
TPSA87.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719593
2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42653902
(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29139650
(2S)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39041298
2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649805
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650374
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42653196
2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42654706
(2S)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39354333
(2S)-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39339668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 29111404) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is HRBBXFHEUHOABN-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29N3O5/c33-29(34)28(32-12-10-31(11-13-32)17-21-6-9-26-27(14-21)37-19-36-26)24-16-30-25-15-22(7-8-23(24)25)35-18-20-4-2-1-3-5-20/h1-9,14-16,28,30H,10-13,17-19H2,(H,33,34)/t28-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 499.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29111404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).