N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide

C28H29N3O4 — CID 59430606

IUPACN-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide
SMILESN#Cc1c(-c2ccc(NC(=O)CC3CCC3)cc2)n(C2CC2)c2cc(OCC3COCO3)ccc12
InChIInChI=1S/C28H29N3O4/c29-14-25-24-11-10-22(34-16-23-15-33-17-35-23)13-26(24)31(21-8-9-21)28(25)19-4-6-20(7-5-19)30-27(32)12-18-2-1-3-18/h4-7,10-11,13,18,21,23H,1-3,8-9,12,15-17H2,(H,30,32)
InChIKeyWQUBXWZDOJPNRG-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.40
Rot. Bonds8

About N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide

N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide (PubChem CID 59430606) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide
PubChem CID59430606
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide
SMILESN#Cc1c(-c2ccc(NC(=O)CC3CCC3)cc2)n(C2CC2)c2cc(OCC3COCO3)ccc12
InChIInChI=1S/C28H29N3O4/c29-14-25-24-11-10-22(34-16-23-15-33-17-35-23)13-26(24)31(21-8-9-21)28(25)19-4-6-20(7-5-19)30-27(32)12-18-2-1-3-18/h4-7,10-11,13,18,21,23H,1-3,8-9,12,15-17H2,(H,30,32)
InChIKeyWQUBXWZDOJPNRG-UHFFFAOYSA-N
XLogP5.40
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide?
The IUPAC name of N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide (CID 59430606) is N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide.
What is the SMILES notation for N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide?
The canonical SMILES for N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide is N#Cc1c(-c2ccc(NC(=O)CC3CCC3)cc2)n(C2CC2)c2cc(OCC3COCO3)ccc12.
What is the InChIKey of N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide?
The InChIKey is WQUBXWZDOJPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c29-14-25-24-11-10-22(34-16-23-15-33-17-35-23)13-26(24)31(21-8-9-21)28(25)19-4-6-20(7-5-19)30-27(32)12-18-2-1-3-18/h4-7,10-11,13,18,21,23H,1-3,8-9,12,15-17H2,(H,30,32).
What are the key properties of N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide?
N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide has a molecular weight of 471.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-cyclopropyl-6-(1,3-dioxolan-4-ylmethoxy)indol-2-yl]phenyl]-2-cyclobutylacetamide is sourced from PubChem (CID 59430606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).