tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate

C32H46F2N4O2Si — CID 58512235

IUPACtert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate
SMILESCC(C)[Si](C(C)C)(C(C)C)n1c2c(c3ccc(Nc4ccc(F)c(F)c4)nc31)CC(N(C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C32H46F2N4O2Si/c1-19(2)41(20(3)4,21(5)6)38-28-15-12-23(37(10)31(39)40-32(7,8)9)18-25(28)24-13-16-29(36-30(24)38)35-22-11-14-26(33)27(34)17-22/h11,13-14,16-17,19-21,23H,12,15,18H2,1-10H3,(H,35,36)
InChIKeyAFQKFCGUHSWDKL-UHFFFAOYSA-N
MW584.83 g/mol
LogP8.81
Rot. Bonds7

About tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate

tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate (PubChem CID 58512235) has the molecular formula C32H46F2N4O2Si and a molecular weight of 584.83 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate
PubChem CID58512235
Molecular FormulaC32H46F2N4O2Si
Molecular Weight584.83 g/mol
Exact Mass584.34
IUPAC Nametert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate
SMILESCC(C)[Si](C(C)C)(C(C)C)n1c2c(c3ccc(Nc4ccc(F)c(F)c4)nc31)CC(N(C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C32H46F2N4O2Si/c1-19(2)41(20(3)4,21(5)6)38-28-15-12-23(37(10)31(39)40-32(7,8)9)18-25(28)24-13-16-29(36-30(24)38)35-22-11-14-26(33)27(34)17-22/h11,13-14,16-17,19-21,23H,12,15,18H2,1-10H3,(H,35,36)
InChIKeyAFQKFCGUHSWDKL-UHFFFAOYSA-N
XLogP8.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.83
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate (CID 58512235) is tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate is CC(C)[Si](C(C)C)(C(C)C)n1c2c(c3ccc(Nc4ccc(F)c(F)c4)nc31)CC(N(C)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate?
The InChIKey is AFQKFCGUHSWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2N4O2Si/c1-19(2)41(20(3)4,21(5)6)38-28-15-12-23(37(10)31(39)40-32(7,8)9)18-25(28)24-13-16-29(36-30(24)38)35-22-11-14-26(33)27(34)17-22/h11,13-14,16-17,19-21,23H,12,15,18H2,1-10H3,(H,35,36).
What are the key properties of tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate has a molecular weight of 584.83 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-difluoroanilino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 58512235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).