3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

C28H31FN4O2S — CID 156536170

IUPAC3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2NCc1cc2ccccc2[nH]1
InChIInChI=1S/C28H31FN4O2S/c1-28(2,29)16-32-36(34,35)27-13-21-20(23-15-31-26(12-22(23)27)17-7-8-17)9-10-25(21)30-14-19-11-18-5-3-4-6-24(18)33-19/h3-6,11-13,15,17,25,30,32-33H,7-10,14,16H2,1-2H3
InChIKeyRYQSKIXSAGHTKQ-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.40
Rot. Bonds8

About 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 156536170) has the molecular formula C28H31FN4O2S and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID156536170
Molecular FormulaC28H31FN4O2S
Molecular Weight506.65 g/mol
Exact Mass506.22
IUPAC Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2NCc1cc2ccccc2[nH]1
InChIInChI=1S/C28H31FN4O2S/c1-28(2,29)16-32-36(34,35)27-13-21-20(23-15-31-26(12-22(23)27)17-7-8-17)9-10-25(21)30-14-19-11-18-5-3-4-6-24(18)33-19/h3-6,11-13,15,17,25,30,32-33H,7-10,14,16H2,1-2H3
InChIKeyRYQSKIXSAGHTKQ-UHFFFAOYSA-N
XLogP5.40
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 156536170) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2NCc1cc2ccccc2[nH]1.
What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is RYQSKIXSAGHTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2S/c1-28(2,29)16-32-36(34,35)27-13-21-20(23-15-31-26(12-22(23)27)17-7-8-17)9-10-25(21)30-14-19-11-18-5-3-4-6-24(18)33-19/h3-6,11-13,15,17,25,30,32-33H,7-10,14,16H2,1-2H3.
What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 506.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(1H-indol-2-ylmethylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156536170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).