3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate

C87H77N5O6 — CID 90895845

IUPAC3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate
SMILESCCCc1cn(Cc2cccc(C(=O)OC)c2)c2ccc(-c3ccc4ccccc4c3)cc12.COC(=O)c1cccc(Cn2cc(CCN)c3cc(-c4ccc5ccccc5c4)ccc32)c1.NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C30H27NO2.C29H26N2O2.C28H24N2O2/c1-3-7-27-20-31(19-21-8-6-11-26(16-21)30(32)33-2)29-15-14-25(18-28(27)29)24-13-12-22-9-4-5-10-23(22)17-24;1-33-29(32)25-8-4-5-20(15-25)18-31-19-26(13-14-30)27-17-24(11-12-28(27)31)23-10-9-21-6-2-3-7-22(21)16-23;29-13-12-25-18-30(17-19-4-3-7-24(14-19)28(31)32)27-11-10-23(16-26(25)27)22-9-8-20-5-1-2-6-21(20)15-22/h4-6,8-18,20H,3,7,19H2,1-2H3;2-12,15-17,19H,13-14,18,30H2,1H3;1-11,14-16,18H,12-13,17,29H2,(H,31,32)
InChIKeyMVGIBQXELXQLFJ-UHFFFAOYSA-N
MW1288.60 g/mol
LogP18.76
Rot. Bonds18

About 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate

3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate (PubChem CID 90895845) has the molecular formula C87H77N5O6 and a molecular weight of 1288.60 g/mol. Its IUPAC name is 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate
PubChem CID90895845
Molecular FormulaC87H77N5O6
Molecular Weight1288.60 g/mol
Exact Mass1287.59
IUPAC Name3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate
SMILESCCCc1cn(Cc2cccc(C(=O)OC)c2)c2ccc(-c3ccc4ccccc4c3)cc12.COC(=O)c1cccc(Cn2cc(CCN)c3cc(-c4ccc5ccccc5c4)ccc32)c1.NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C30H27NO2.C29H26N2O2.C28H24N2O2/c1-3-7-27-20-31(19-21-8-6-11-26(16-21)30(32)33-2)29-15-14-25(18-28(27)29)24-13-12-22-9-4-5-10-23(22)17-24;1-33-29(32)25-8-4-5-20(15-25)18-31-19-26(13-14-30)27-17-24(11-12-28(27)31)23-10-9-21-6-2-3-7-22(21)16-23;29-13-12-25-18-30(17-19-4-3-7-24(14-19)28(31)32)27-11-10-23(16-26(25)27)22-9-8-20-5-1-2-6-21(20)15-22/h4-6,8-18,20H,3,7,19H2,1-2H3;2-12,15-17,19H,13-14,18,30H2,1H3;1-11,14-16,18H,12-13,17,29H2,(H,31,32)
InChIKeyMVGIBQXELXQLFJ-UHFFFAOYSA-N
XLogP18.76
TPSA156.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.60
LogP ≤ 518.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate with MolForge

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Related Compounds

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4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
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3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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3-[[6-(1-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate?
The IUPAC name of 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate (CID 90895845) is 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate.
What is the SMILES notation for 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate?
The canonical SMILES for 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate is CCCc1cn(Cc2cccc(C(=O)OC)c2)c2ccc(-c3ccc4ccccc4c3)cc12.COC(=O)c1cccc(Cn2cc(CCN)c3cc(-c4ccc5ccccc5c4)ccc32)c1.NCCc1cn(Cc2cccc(C(=O)O)c2)c2ccc(-c3ccc4ccccc4c3)cc12.
What is the InChIKey of 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate?
The InChIKey is MVGIBQXELXQLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO2.C29H26N2O2.C28H24N2O2/c1-3-7-27-20-31(19-21-8-6-11-26(16-21)30(32)33-2)29-15-14-25(18-28(27)29)24-13-12-22-9-4-5-10-23(22)17-24;1-33-29(32)25-8-4-5-20(15-25)18-31-19-26(13-14-30)27-17-24(11-12-28(27)31)23-10-9-21-6-2-3-7-22(21)16-23;29-13-12-25-18-30(17-19-4-3-7-24(14-19)28(31)32)27-11-10-23(16-26(25)27)22-9-8-20-5-1-2-6-21(20)15-22/h4-6,8-18,20H,3,7,19H2,1-2H3;2-12,15-17,19H,13-14,18,30H2,1H3;1-11,14-16,18H,12-13,17,29H2,(H,31,32).
What are the key properties of 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate?
3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate has a molecular weight of 1288.60 g/mol, XLogP of 18.76, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 90895845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).