tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate

C26H31N3O2 — CID 70858964

IUPACtert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2c(N)c3ccc(C4CC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-19-12-9-17(10-13-19)24-23(27)21-14-11-18(16-7-8-16)15-22(21)29(24)20-5-4-6-20/h9-16,20H,4-8,27H2,1-3H3,(H,28,30)
InChIKeySRZWDVUPPWJZOB-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.84
Rot. Bonds4

About tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate

tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate (PubChem CID 70858964) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate
PubChem CID70858964
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Nametert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2c(N)c3ccc(C4CC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-19-12-9-17(10-13-19)24-23(27)21-14-11-18(16-7-8-16)15-22(21)29(24)20-5-4-6-20/h9-16,20H,4-8,27H2,1-3H3,(H,28,30)
InChIKeySRZWDVUPPWJZOB-UHFFFAOYSA-N
XLogP6.84
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate
CID 59424943
propan-2-yl N-[4-[3-amino-6-(2-amino-2-oxoethoxy)-1-cyclobutylindol-2-yl]phenyl]carbamate
CID 70825527
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 70859026
propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate
CID 71177353
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
CID 70825751
2,4-dimethylpentan-3-yl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-2-ylmethoxy)indol-2-yl]phenyl]carbamate
CID 70859006
oxolan-3-yl N-[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70805428
1-[4-(3-amino-1-cyclopentyl-6-ethoxyindol-2-yl)phenyl]-3-cyclopentylurea
CID 70844229
cyclopentyl N-[4-(3-amino-1-cyclobutyl-5-ethoxyindol-2-yl)phenyl]carbamate
CID 70805302
propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-(1,3-thiazol-2-ylmethoxy)indol-2-yl]phenyl]carbamate
CID 70844642
[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 71177365
1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate
CID 70826176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate (CID 70858964) is tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2c(N)c3ccc(C4CC4)cc3n2C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate?
The InChIKey is SRZWDVUPPWJZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-19-12-9-17(10-13-19)24-23(27)21-14-11-18(16-7-8-16)15-22(21)29(24)20-5-4-6-20/h9-16,20H,4-8,27H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate?
tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 70858964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).