(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

C27H35N5O4 — CID 39043538

IUPAC(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCN(C)CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
InChIInChI=1S/C27H35N5O4/c1-30(2)11-10-28-25(33)18-31-12-14-32(15-13-31)26(27(34)35)23-17-29-24-9-8-21(16-22(23)24)36-19-20-6-4-3-5-7-20/h3-9,16-17,26,29H,10-15,18-19H2,1-2H3,(H,28,33)(H,34,35)/t26-/m1/s1
InChIKeyGITYQIIQYNOUTN-AREMUKBSSA-N
MW493.61 g/mol
LogP2.17
Rot. Bonds11

About (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid

(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 39043538) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID39043538
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESCN(C)CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
InChIInChI=1S/C27H35N5O4/c1-30(2)11-10-28-25(33)18-31-12-14-32(15-13-31)26(27(34)35)23-17-29-24-9-8-21(16-22(23)24)36-19-20-6-4-3-5-7-20/h3-9,16-17,26,29H,10-15,18-19H2,1-2H3,(H,28,33)(H,34,35)/t26-/m1/s1
InChIKeyGITYQIIQYNOUTN-AREMUKBSSA-N
XLogP2.17
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39041298
(2S)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39354333
2-[4-[3-(dimethylamino)-3-oxopropyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42654706
2-(4-formylpiperazin-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42649300
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650374
(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29139197
(2S)-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 39339668
2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650547
(2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 29111929
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
(2R)-2-[4-(4-acetylphenyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42534009
2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42653902

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 39043538) is (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is CN(C)CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1.
What is the InChIKey of (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is GITYQIIQYNOUTN-AREMUKBSSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-30(2)11-10-28-25(33)18-31-12-14-32(15-13-31)26(27(34)35)23-17-29-24-9-8-21(16-22(23)24)36-19-20-6-4-3-5-7-20/h3-9,16-17,26,29H,10-15,18-19H2,1-2H3,(H,28,33)(H,34,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid?
(2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 493.61 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 39043538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).