(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid

C22H25N3O3 — CID 59218411

IUPAC(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C22H25N3O3/c1-25-11-10-23-22(25)19(13-21(26)27)15-6-8-18(9-7-15)28-14-17-12-16-4-2-3-5-20(16)24-17/h6-12,19,24H,2-5,13-14H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyJWRGJFQUARKJCN-IBGZPJMESA-N
MW379.46 g/mol
LogP3.81
Rot. Bonds7

About (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid

(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 59218411) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid
PubChem CID59218411
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C22H25N3O3/c1-25-11-10-23-22(25)19(13-21(26)27)15-6-8-18(9-7-15)28-14-17-12-16-4-2-3-5-20(16)24-17/h6-12,19,24H,2-5,13-14H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyJWRGJFQUARKJCN-IBGZPJMESA-N
XLogP3.81
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid
CID 59218456
3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid
CID 143640850
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68683820
3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68685482
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 69189212
3-(3-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82484426
(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 15603843
ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
CID 161408484
3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 116834204

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid (CID 59218411) is (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid is Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cc3c([nH]2)CCCC3)cc1.
What is the InChIKey of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is JWRGJFQUARKJCN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O3/c1-25-11-10-23-22(25)19(13-21(26)27)15-6-8-18(9-7-15)28-14-17-12-16-4-2-3-5-20(16)24-17/h6-12,19,24H,2-5,13-14H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid?
(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 59218411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).