cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate

C27H31N3O5 — CID 70666857

IUPACcyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESNc1c(-c2ccc(NC(=O)OCC3CC3)cc2)n(C2CCC2)c2cc(OCC3COCO3)ccc12
InChIInChI=1S/C27H31N3O5/c28-25-23-11-10-21(33-15-22-14-32-16-35-22)12-24(23)30(20-2-1-3-20)26(25)18-6-8-19(9-7-18)29-27(31)34-13-17-4-5-17/h6-12,17,20,22H,1-5,13-16,28H2,(H,29,31)
InChIKeyGMQVOLOMBZUWSZ-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.33
Rot. Bonds8

About cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate

cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 70666857) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate
PubChem CID70666857
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Namecyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESNc1c(-c2ccc(NC(=O)OCC3CC3)cc2)n(C2CCC2)c2cc(OCC3COCO3)ccc12
InChIInChI=1S/C27H31N3O5/c28-25-23-11-10-21(33-15-22-14-32-16-35-22)12-24(23)30(20-2-1-3-20)26(25)18-6-8-19(9-7-18)29-27(31)34-13-17-4-5-17/h6-12,17,20,22H,1-5,13-16,28H2,(H,29,31)
InChIKeyGMQVOLOMBZUWSZ-UHFFFAOYSA-N
XLogP5.33
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate (CID 70666857) is cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate is Nc1c(-c2ccc(NC(=O)OCC3CC3)cc2)n(C2CCC2)c2cc(OCC3COCO3)ccc12.
What is the InChIKey of cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is GMQVOLOMBZUWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c28-25-23-11-10-21(33-15-22-14-32-16-35-22)12-24(23)30(20-2-1-3-20)26(25)18-6-8-19(9-7-18)29-27(31)34-13-17-4-5-17/h6-12,17,20,22H,1-5,13-16,28H2,(H,29,31).
What are the key properties of cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate?
cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 477.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70666857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).