methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid

C41H32N2O4 — CID 157198438

IUPACmethyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid
SMILESCOC(=O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12.O=C(O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C21H17NO2.C20H15NO2/c1-24-21(23)12-18-13-22-20-9-8-17(11-19(18)20)16-7-6-14-4-2-3-5-15(14)10-16;22-20(23)11-17-12-21-19-8-7-16(10-18(17)19)15-6-5-13-3-1-2-4-14(13)9-15/h2-11,13,22H,12H2,1H3;1-10,12,21H,11H2,(H,22,23)
InChIKeyAQNCXMNMGZTTES-UHFFFAOYSA-N
MW616.72 g/mol
LogP9.32
Rot. Bonds6

About methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid

methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid (PubChem CID 157198438) has the molecular formula C41H32N2O4 and a molecular weight of 616.72 g/mol. Its IUPAC name is methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Namemethyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid
PubChem CID157198438
Molecular FormulaC41H32N2O4
Molecular Weight616.72 g/mol
Exact Mass616.24
IUPAC Namemethyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid
SMILESCOC(=O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12.O=C(O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C21H17NO2.C20H15NO2/c1-24-21(23)12-18-13-22-20-9-8-17(11-19(18)20)16-7-6-14-4-2-3-5-15(14)10-16;22-20(23)11-17-12-21-19-8-7-16(10-18(17)19)15-6-5-13-3-1-2-4-14(13)9-15/h2-11,13,22H,12H2,1H3;1-10,12,21H,11H2,(H,22,23)
InChIKeyAQNCXMNMGZTTES-UHFFFAOYSA-N
XLogP9.32
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Semicochliodinol A
CID 474302
CID 16410738
CID 16410738
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
2-(5-methyl-1H-indol-3-yl)acetic acid
CID 228474
Cochliodinol
CID 2827
(5-Ethyl-1H-indol-3-yl)acetic acid
CID 15089964
3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 16749196
2,2-Bis(3,3'-indolyl)-isocaproic acid
CID 10641320
5-Adamantyl-IAA
CID 154703793
methyl (2R)-2-(1H-indol-3-ylmethyl)-5-[4-[(E)-2-[4-[(4R)-4-(1H-indol-3-ylmethyl)-5-methoxy-2,5-dioxopentyl]phenyl]ethenyl]phenyl]-4-oxopentanoate
CID 53348031
2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid
CID 2930539
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid?
The IUPAC name of methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid (CID 157198438) is methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid?
The canonical SMILES for methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid is COC(=O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12.O=C(O)Cc1c[nH]c2ccc(-c3ccc4ccccc4c3)cc12.
What is the InChIKey of methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid?
The InChIKey is AQNCXMNMGZTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2.C20H15NO2/c1-24-21(23)12-18-13-22-20-9-8-17(11-19(18)20)16-7-6-14-4-2-3-5-15(14)10-16;22-20(23)11-17-12-21-19-8-7-16(10-18(17)19)15-6-5-13-3-1-2-4-14(13)9-15/h2-11,13,22H,12H2,1H3;1-10,12,21H,11H2,(H,22,23).
What are the key properties of methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid?
methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid has a molecular weight of 616.72 g/mol, XLogP of 9.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;2-(5-naphthalen-2-yl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 157198438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).