2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate

C60H54N6O6 — CID 158561252

IUPAC2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate

SMILESCOC(=O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.COC(=O)C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12.Cn1cc(C(C(=O)O)c2cn(C)c3ccccc23)c2ccccc21

InChIInChI=1S/C21H20N2O2.C20H18N2O2.C19H16N2O2/c1-22-12-16(14-8-4-6-10-18(14)22)20(21(24)25-3)17-13-23(2)19-11-7-5-9-15(17)19;1-21-11-15(13-7-3-5-9-17(13)21)19(20(23)24)16-12-22(2)18-10-6-4-8-14(16)18;1-23-19(22)18(14-10-20-16-8-4-2-6-12(14)16)15-11-21-17-9-5-3-7-13(15)17/h4-13,20H,1-3H3;3-12,19H,1-2H3,(H,23,24);2-11,18,20-21H,1H3

InChIKeyHQXJLUBYYXJWGZ-UHFFFAOYSA-N

MW955.13 g/mol

LogP11.82

Rot. Bonds9

About 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate

2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate (PubChem CID 158561252) has the molecular formula C60H54N6O6 and a molecular weight of 955.13 g/mol. Its IUPAC name is 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate.

Molecular Properties

Compound Name	2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate
PubChem CID	158561252
Molecular Formula	C60H54N6O6
Molecular Weight	955.13 g/mol
Exact Mass	954.41
IUPAC Name	2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate
SMILES	COC(=O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.COC(=O)C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12.Cn1cc(C(C(=O)O)c2cn(C)c3ccccc23)c2ccccc21
InChI	InChI=1S/C21H20N2O2.C20H18N2O2.C19H16N2O2/c1-22-12-16(14-8-4-6-10-18(14)22)20(21(24)25-3)17-13-23(2)19-11-7-5-9-15(17)19;1-21-11-15(13-7-3-5-9-17(13)21)19(20(23)24)16-12-22(2)18-10-6-4-8-14(16)18;1-23-19(22)18(14-10-20-16-8-4-2-6-12(14)16)15-11-21-17-9-5-3-7-13(15)17/h4-13,20H,1-3H3;3-12,19H,1-2H3,(H,23,24);2-11,18,20-21H,1H3
InChIKey	HQXJLUBYYXJWGZ-UHFFFAOYSA-N
XLogP	11.82
TPSA	141.20 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.13
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate?

The IUPAC name of 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate (CID 158561252) is 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate.

What is the SMILES notation for 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate?

The canonical SMILES for 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate is COC(=O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.COC(=O)C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12.Cn1cc(C(C(=O)O)c2cn(C)c3ccccc23)c2ccccc21.

What is the InChIKey of 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate?

The InChIKey is HQXJLUBYYXJWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.C20H18N2O2.C19H16N2O2/c1-22-12-16(14-8-4-6-10-18(14)22)20(21(24)25-3)17-13-23(2)19-11-7-5-9-15(17)19;1-21-11-15(13-7-3-5-9-17(13)21)19(20(23)24)16-12-22(2)18-10-6-4-8-14(16)18;1-23-19(22)18(14-10-20-16-8-4-2-6-12(14)16)15-11-21-17-9-5-3-7-13(15)17/h4-13,20H,1-3H3;3-12,19H,1-2H3,(H,23,24);2-11,18,20-21H,1H3.

What are the key properties of 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate?

2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate has a molecular weight of 955.13 g/mol, XLogP of 11.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(1-methylindol-3-yl)acetic acid;methyl 2,2-bis(1H-indol-3-yl)acetate;methyl 2,2-bis(1-methylindol-3-yl)acetate is sourced from PubChem (CID 158561252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).