tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate

C26H28BrN3O3 — CID 70667502

IUPACtert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(Cc2ccc(-n3c4c(c5cc(Br)ccc53)CCNC4=O)cc2)CC1
InChIInChI=1S/C26H28BrN3O3/c1-25(2,3)33-24(32)29-26(11-12-26)15-16-4-7-18(8-5-16)30-21-9-6-17(27)14-20(21)19-10-13-28-23(31)22(19)30/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyXHIKHKZGLCXUSU-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.28
Rot. Bonds4

About tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate

tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate (PubChem CID 70667502) has the molecular formula C26H28BrN3O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
PubChem CID70667502
Molecular FormulaC26H28BrN3O3
Molecular Weight510.43 g/mol
Exact Mass509.13
IUPAC Nametert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(Cc2ccc(-n3c4c(c5cc(Br)ccc53)CCNC4=O)cc2)CC1
InChIInChI=1S/C26H28BrN3O3/c1-25(2,3)33-24(32)29-26(11-12-26)15-16-4-7-18(8-5-16)30-21-9-6-17(27)14-20(21)19-10-13-28-23(31)22(19)30/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyXHIKHKZGLCXUSU-UHFFFAOYSA-N
XLogP5.28
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate (CID 70667502) is tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(Cc2ccc(-n3c4c(c5cc(Br)ccc53)CCNC4=O)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
The InChIKey is XHIKHKZGLCXUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3/c1-25(2,3)33-24(32)29-26(11-12-26)15-16-4-7-18(8-5-16)30-21-9-6-17(27)14-20(21)19-10-13-28-23(31)22(19)30/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate has a molecular weight of 510.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate is sourced from PubChem (CID 70667502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).