2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

C29H34N6O5S — CID 22710306

IUPAC2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCc5cn(C)cc5C4)CC3CC(=O)N3CCOCC3)cc2c1
InChIInChI=1S/C29H34N6O5S/c1-3-21-4-5-26-23(14-21)15-27(30-26)41(38,39)35-9-8-34(20-25(35)16-28(36)32-10-12-40-13-11-32)29(37)33-7-6-22-17-31(2)18-24(22)19-33/h1,4-5,14-15,17-18,25,30H,6-13,16,19-20H2,2H3
InChIKeyKNTTUEFALHDYEG-UHFFFAOYSA-N
MW578.70 g/mol
LogP1.59
Rot. Bonds4

About 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone

2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 22710306) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
PubChem CID22710306
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCc5cn(C)cc5C4)CC3CC(=O)N3CCOCC3)cc2c1
InChIInChI=1S/C29H34N6O5S/c1-3-21-4-5-26-23(14-21)15-27(30-26)41(38,39)35-9-8-34(20-25(35)16-28(36)32-10-12-40-13-11-32)29(37)33-7-6-22-17-31(2)18-24(22)19-33/h1,4-5,14-15,17-18,25,30H,6-13,16,19-20H2,2H3
InChIKeyKNTTUEFALHDYEG-UHFFFAOYSA-N
XLogP1.59
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (CID 22710306) is 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)N4CCc5cn(C)cc5C4)CC3CC(=O)N3CCOCC3)cc2c1.
What is the InChIKey of 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is KNTTUEFALHDYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-3-21-4-5-26-23(14-21)15-27(30-26)41(38,39)35-9-8-34(20-25(35)16-28(36)32-10-12-40-13-11-32)29(37)33-7-6-22-17-31(2)18-24(22)19-33/h1,4-5,14-15,17-18,25,30H,6-13,16,19-20H2,2H3.
What are the key properties of 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 578.70 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(2-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-5-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 22710306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).