1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate

C30H35N5O3 — CID 70826178

IUPAC1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCc4nccn4C)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H35N5O3/c1-19(20-6-7-20)38-30(36)33-22-10-8-21(9-11-22)29-28(31)25-13-12-24(18-26(25)35(29)23-4-3-5-23)37-17-14-27-32-15-16-34(27)2/h8-13,15-16,18-20,23H,3-7,14,17,31H2,1-2H3,(H,33,36)
InChIKeyJNGHBBXOUVYWEL-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.32
Rot. Bonds9

About 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate

1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate (PubChem CID 70826178) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate
PubChem CID70826178
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCc4nccn4C)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H35N5O3/c1-19(20-6-7-20)38-30(36)33-22-10-8-21(9-11-22)29-28(31)25-13-12-24(18-26(25)35(29)23-4-3-5-23)37-17-14-27-32-15-16-34(27)2/h8-13,15-16,18-20,23H,3-7,14,17,31H2,1-2H3,(H,33,36)
InChIKeyJNGHBBXOUVYWEL-UHFFFAOYSA-N
XLogP6.32
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate (CID 70826178) is 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCc4nccn4C)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is JNGHBBXOUVYWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-19(20-6-7-20)38-30(36)33-22-10-8-21(9-11-22)29-28(31)25-13-12-24(18-26(25)35(29)23-4-3-5-23)37-17-14-27-32-15-16-34(27)2/h8-13,15-16,18-20,23H,3-7,14,17,31H2,1-2H3,(H,33,36).
What are the key properties of 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-[2-(1-methylimidazol-2-yl)ethoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70826178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).