N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide

C27H31N3O2S — CID 166911445

IUPACN-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cc1cn(CCNS(=O)(=O)C2CC2)c2ccc(-c3nccc4ccccc34)cc12
InChIInChI=1S/C27H31N3O2S/c1-27(2,3)17-21-18-30(15-14-29-33(31,32)22-9-10-22)25-11-8-20(16-24(21)25)26-23-7-5-4-6-19(23)12-13-28-26/h4-8,11-13,16,18,22,29H,9-10,14-15,17H2,1-3H3
InChIKeyQOYUGGJWZCHPMT-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.53
Rot. Bonds7

About N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide

N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide (PubChem CID 166911445) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide
PubChem CID166911445
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC NameN-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cc1cn(CCNS(=O)(=O)C2CC2)c2ccc(-c3nccc4ccccc34)cc12
InChIInChI=1S/C27H31N3O2S/c1-27(2,3)17-21-18-30(15-14-29-33(31,32)22-9-10-22)25-11-8-20(16-24(21)25)26-23-7-5-4-6-19(23)12-13-28-26/h4-8,11-13,16,18,22,29H,9-10,14-15,17H2,1-3H3
InChIKeyQOYUGGJWZCHPMT-UHFFFAOYSA-N
XLogP5.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide (CID 166911445) is N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide is CC(C)(C)Cc1cn(CCNS(=O)(=O)C2CC2)c2ccc(-c3nccc4ccccc34)cc12.
What is the InChIKey of N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide?
The InChIKey is QOYUGGJWZCHPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-27(2,3)17-21-18-30(15-14-29-33(31,32)22-9-10-22)25-11-8-20(16-24(21)25)26-23-7-5-4-6-19(23)12-13-28-26/h4-8,11-13,16,18,22,29H,9-10,14-15,17H2,1-3H3.
What are the key properties of N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide?
N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 461.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,2-dimethylpropyl)-5-isoquinolin-1-ylindol-1-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 166911445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).