(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one

C30H31NO — CID 175090718

IUPAC(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
SMILESCc1ccc(-n2c(C(C)(C)C)c(C[C@@]3(C)CC(=O)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C30H31NO/c1-20-14-16-21(17-15-20)31-26-13-9-7-10-22(26)24(28(31)29(2,3)4)18-30(5)19-27(32)23-11-6-8-12-25(23)30/h6-17H,18-19H2,1-5H3/t30-/m0/s1
InChIKeyAPEFTVQTWWIVIL-PMERELPUSA-N
MW421.58 g/mol
LogP7.32
Rot. Bonds3

About (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one

(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one (PubChem CID 175090718) has the molecular formula C30H31NO and a molecular weight of 421.58 g/mol. Its IUPAC name is (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one.

Molecular Properties

Compound Name(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
PubChem CID175090718
Molecular FormulaC30H31NO
Molecular Weight421.58 g/mol
Exact Mass421.24
IUPAC Name(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
SMILESCc1ccc(-n2c(C(C)(C)C)c(C[C@@]3(C)CC(=O)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C30H31NO/c1-20-14-16-21(17-15-20)31-26-13-9-7-10-22(26)24(28(31)29(2,3)4)18-30(5)19-27(32)23-11-6-8-12-25(23)30/h6-17H,18-19H2,1-5H3/t30-/m0/s1
InChIKeyAPEFTVQTWWIVIL-PMERELPUSA-N
XLogP7.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one
CID 175094146
(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one
CID 156633024
10,10-dimethyl-5-(4-methylphenyl)indeno[1,2-b]indole
CID 144549130
5-[4-[9-(4-tert-butylphenyl)carbazol-2-yl]phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 118042341
5'-[9-(4-methylphenyl)carbazol-3-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 167052788
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
CID 102415186
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
9-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]carbazole;9-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole;9-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 159405413
9-(9,9-dimethylfluoren-2-yl)carbazole;toluene
CID 145272995
11-(4-methylphenyl)-6H-thiochromeno[4,3-b]indole
CID 170896750
9-[4-(6-tert-butyl-9H-fluoren-3-yl)phenyl]carbazole
CID 157409455
12-(4-methylphenyl)-7H-indeno[1,2-a]carbazole
CID 159826504

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
The IUPAC name of (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one (CID 175090718) is (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one.
What is the SMILES notation for (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
The canonical SMILES for (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one is Cc1ccc(-n2c(C(C)(C)C)c(C[C@@]3(C)CC(=O)c4ccccc43)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
The InChIKey is APEFTVQTWWIVIL-PMERELPUSA-N. The full InChI is InChI=1S/C30H31NO/c1-20-14-16-21(17-15-20)31-26-13-9-7-10-22(26)24(28(31)29(2,3)4)18-30(5)19-27(32)23-11-6-8-12-25(23)30/h6-17H,18-19H2,1-5H3/t30-/m0/s1.
What are the key properties of (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one has a molecular weight of 421.58 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one is sourced from PubChem (CID 175090718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).