3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate

C29H35NO4 — CID 152512297

IUPAC3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(C(=O)OC(C)(C)C)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)[nH]c2c1
InChIInChI=1S/C29H35NO4/c1-27(2,3)34-26(32)23-19-11-9-18(25(31)33-8)16-22(19)30-24(23)17-10-12-20-21(15-17)29(6,7)14-13-28(20,4)5/h9-12,15-16,30H,13-14H2,1-8H3
InChIKeyYFTNKKHWSBXONW-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.93
Rot. Bonds3

About 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate

3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate (PubChem CID 152512297) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate
PubChem CID152512297
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(C(=O)OC(C)(C)C)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)[nH]c2c1
InChIInChI=1S/C29H35NO4/c1-27(2,3)34-26(32)23-19-11-9-18(25(31)33-8)16-22(19)30-24(23)17-10-12-20-21(15-17)29(6,7)14-13-28(20,4)5/h9-12,15-16,30H,13-14H2,1-8H3
InChIKeyYFTNKKHWSBXONW-UHFFFAOYSA-N
XLogP6.93
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
CID 14726501
methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
CID 10622500
methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate
CID 145304468
methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate
CID 70214605
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
methyl 4-(4-methoxy-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]quinolin-2-yl)benzoate
CID 10046765
2-(6-methoxycarbonylnaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetic acid
CID 10812545
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
CID 67249256

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate (CID 152512297) is 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate is COC(=O)c1ccc2c(C(=O)OC(C)(C)C)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)[nH]c2c1.
What is the InChIKey of 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate?
The InChIKey is YFTNKKHWSBXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-27(2,3)34-26(32)23-19-11-9-18(25(31)33-8)16-22(19)30-24(23)17-10-12-20-21(15-17)29(6,7)14-13-28(20,4)5/h9-12,15-16,30H,13-14H2,1-8H3.
What are the key properties of 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate?
3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate has a molecular weight of 461.60 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate is sourced from PubChem (CID 152512297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).