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

C29H34N6O5S — CID 22710627

IUPAC2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)n4cc5c(c4)CN(C)CC5)CC3CC(=O)N3CCOCC3)cc2c1
InChIInChI=1S/C29H34N6O5S/c1-3-21-4-5-26-23(14-21)15-27(30-26)41(38,39)35-9-8-33(20-25(35)16-28(36)32-10-12-40-13-11-32)29(37)34-18-22-6-7-31(2)17-24(22)19-34/h1,4-5,14-15,18-19,25,30H,6-13,16-17,20H2,2H3
InChIKeyGCODEKKCMAKLRJ-UHFFFAOYSA-N
MW578.70 g/mol
LogP1.53
Rot. Bonds4

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

2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 22710627) 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-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
PubChem CID22710627
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)n4cc5c(c4)CN(C)CC5)CC3CC(=O)N3CCOCC3)cc2c1
InChIInChI=1S/C29H34N6O5S/c1-3-21-4-5-26-23(14-21)15-27(30-26)41(38,39)35-9-8-33(20-25(35)16-28(36)32-10-12-40-13-11-32)29(37)34-18-22-6-7-31(2)17-24(22)19-34/h1,4-5,14-15,18-19,25,30H,6-13,16-17,20H2,2H3
InChIKeyGCODEKKCMAKLRJ-UHFFFAOYSA-N
XLogP1.53
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone (CID 22710627) is 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)n4cc5c(c4)CN(C)CC5)CC3CC(=O)N3CCOCC3)cc2c1.
What is the InChIKey of 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is GCODEKKCMAKLRJ-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)35-9-8-33(20-25(35)16-28(36)32-10-12-40-13-11-32)29(37)34-18-22-6-7-31(2)17-24(22)19-34/h1,4-5,14-15,18-19,25,30H,6-13,16-17,20H2,2H3.
What are the key properties of 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone?
2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 578.70 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-4-(5-methyl-6,7-dihydro-4H-pyrrolo[3,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 22710627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).