tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate

C27H33BrN4O4 — CID 127038307

IUPACtert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate
SMILESCc1c(CC(=O)NCCN(C)C)c2cc(NC(=O)OC(C)(C)C)ccc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H33BrN4O4/c1-17-21(16-24(33)29-13-14-31(5)6)22-15-20(30-26(35)36-27(2,3)4)11-12-23(22)32(17)25(34)18-7-9-19(28)10-8-18/h7-12,15H,13-14,16H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyOBLBEBUBYGXGDT-UHFFFAOYSA-N
MW557.49 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate

tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate (PubChem CID 127038307) has the molecular formula C27H33BrN4O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate
PubChem CID127038307
Molecular FormulaC27H33BrN4O4
Molecular Weight557.49 g/mol
Exact Mass556.17
IUPAC Nametert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate
SMILESCc1c(CC(=O)NCCN(C)C)c2cc(NC(=O)OC(C)(C)C)ccc2n1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H33BrN4O4/c1-17-21(16-24(33)29-13-14-31(5)6)22-15-20(30-26(35)36-27(2,3)4)11-12-23(22)32(17)25(34)18-7-9-19(28)10-8-18/h7-12,15H,13-14,16H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyOBLBEBUBYGXGDT-UHFFFAOYSA-N
XLogP4.97
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate (CID 127038307) is tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate is Cc1c(CC(=O)NCCN(C)C)c2cc(NC(=O)OC(C)(C)C)ccc2n1C(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate?
The InChIKey is OBLBEBUBYGXGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O4/c1-17-21(16-24(33)29-13-14-31(5)6)22-15-20(30-26(35)36-27(2,3)4)11-12-23(22)32(17)25(34)18-7-9-19(28)10-8-18/h7-12,15H,13-14,16H2,1-6H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate?
tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate has a molecular weight of 557.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate is sourced from PubChem (CID 127038307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).