propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate

C27H31N5O3 — CID 70825668

IUPACpropan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(N)c3cc(OCCn4ccnc4)ccc3n2C2CCC2)cc1
InChIInChI=1S/C27H31N5O3/c1-18(2)35-27(33)30-20-8-6-19(7-9-20)26-25(28)23-16-22(34-15-14-31-13-12-29-17-31)10-11-24(23)32(26)21-4-3-5-21/h6-13,16-18,21H,3-5,14-15,28H2,1-2H3,(H,30,33)
InChIKeyKYKWABVGTMEXAD-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.85
Rot. Bonds8

About propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 70825668) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
PubChem CID70825668
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namepropan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(N)c3cc(OCCn4ccnc4)ccc3n2C2CCC2)cc1
InChIInChI=1S/C27H31N5O3/c1-18(2)35-27(33)30-20-8-6-19(7-9-20)26-25(28)23-16-22(34-15-14-31-13-12-29-17-31)10-11-24(23)32(26)21-4-3-5-21/h6-13,16-18,21H,3-5,14-15,28H2,1-2H3,(H,30,33)
InChIKeyKYKWABVGTMEXAD-UHFFFAOYSA-N
XLogP5.85
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate (CID 70825668) is propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(N)c3cc(OCCn4ccnc4)ccc3n2C2CCC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is KYKWABVGTMEXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-18(2)35-27(33)30-20-8-6-19(7-9-20)26-25(28)23-16-22(34-15-14-31-13-12-29-17-31)10-11-24(23)32(26)21-4-3-5-21/h6-13,16-18,21H,3-5,14-15,28H2,1-2H3,(H,30,33).
What are the key properties of propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 473.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-amino-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70825668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).