(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone

C39H39ClN2O2 — CID 161025089

IUPAC(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone
SMILESCC(C)(C)c1cn(C(=O)c2ccccc2)c2ccc(Cl)cc12.Cc1ccc(C(=O)n2cc(C(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C20H21NO.C19H18ClNO/c1-14-9-11-15(12-10-14)19(22)21-13-17(20(2,3)4)16-7-5-6-8-18(16)21;1-19(2,3)16-12-21(17-10-9-14(20)11-15(16)17)18(22)13-7-5-4-6-8-13/h5-13H,1-4H3;4-12H,1-3H3
InChIKeyTYWJWKGNUKWREC-UHFFFAOYSA-N
MW603.21 g/mol
LogP10.22
Rot. Bonds2

About (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone

(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone (PubChem CID 161025089) has the molecular formula C39H39ClN2O2 and a molecular weight of 603.21 g/mol. Its IUPAC name is (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone
PubChem CID161025089
Molecular FormulaC39H39ClN2O2
Molecular Weight603.21 g/mol
Exact Mass602.27
IUPAC Name(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone
SMILESCC(C)(C)c1cn(C(=O)c2ccccc2)c2ccc(Cl)cc12.Cc1ccc(C(=O)n2cc(C(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C20H21NO.C19H18ClNO/c1-14-9-11-15(12-10-14)19(22)21-13-17(20(2,3)4)16-7-5-6-8-18(16)21;1-19(2,3)16-12-21(17-10-9-14(20)11-15(16)17)18(22)13-7-5-4-6-8-13/h5-13H,1-4H3;4-12H,1-3H3
InChIKeyTYWJWKGNUKWREC-UHFFFAOYSA-N
XLogP10.22
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.21
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone (CID 161025089) is (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone is CC(C)(C)c1cn(C(=O)c2ccccc2)c2ccc(Cl)cc12.Cc1ccc(C(=O)n2cc(C(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone?
The InChIKey is TYWJWKGNUKWREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.C19H18ClNO/c1-14-9-11-15(12-10-14)19(22)21-13-17(20(2,3)4)16-7-5-6-8-18(16)21;1-19(2,3)16-12-21(17-10-9-14(20)11-15(16)17)18(22)13-7-5-4-6-8-13/h5-13H,1-4H3;4-12H,1-3H3.
What are the key properties of (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone?
(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone has a molecular weight of 603.21 g/mol, XLogP of 10.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 161025089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).