1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile

C28H33N5O3S — CID 59424995

About 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile

1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile (PubChem CID 59424995) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile
• PubChem CID: 59424995
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile
• SMILES: C[C@H](NS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(N4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
• InChI: InChI=1S/C28H33N5O3S/c1-19(20-5-6-20)30-37(34,35)31-22-9-7-21(8-10-22)28-26(18-29)25-12-11-24(32-13-15-36-16-14-32)17-27(25)33(28)23-3-2-4-23/h7-12,17,19-20,23,30-31H,2-6,13-16H2,1H3/t19-/m0/s1
• InChIKey: AIQJDIJMSIIFKF-IBGZPJMESA-N
• XLogP: 4.79
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile?

The IUPAC name of 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile (CID 59424995) is 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile.

What is the SMILES notation for 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile?

The canonical SMILES for 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile is C[C@H](NS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(N4CCOCC4)cc3n2C2CCC2)cc1)C1CC1.

What is the InChIKey of 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile?

The InChIKey is AIQJDIJMSIIFKF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-19(20-5-6-20)30-37(34,35)31-22-9-7-21(8-10-22)28-26(18-29)25-12-11-24(32-13-15-36-16-14-32)17-27(25)33(28)23-3-2-4-23/h7-12,17,19-20,23,30-31H,2-6,13-16H2,1H3/t19-/m0/s1.

What are the key properties of 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile?

1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile has a molecular weight of 519.67 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]-6-morpholin-4-ylindole-3-carbonitrile is sourced from PubChem (CID 59424995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).