4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide

C24H28N4O5S — CID 11547574

IUPAC4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NCCCN2CCCC2)[nH]c1/C=C1\C(=O)Nc2ccc3c(c21)CCOS3(=O)=O
InChIInChI=1S/C24H28N4O5S/c1-15-13-20(24(30)25-8-4-11-28-9-2-3-10-28)26-19(15)14-17-22-16-7-12-33-34(31,32)21(16)6-5-18(22)27-23(17)29/h5-6,13-14,26H,2-4,7-12H2,1H3,(H,25,30)(H,27,29)/b17-14-
InChIKeyCBBCNMBBNZETNC-VKAVYKQESA-N
MW484.58 g/mol
LogP2.29
Rot. Bonds6

About 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide

4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 11547574) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide
PubChem CID11547574
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NCCCN2CCCC2)[nH]c1/C=C1\C(=O)Nc2ccc3c(c21)CCOS3(=O)=O
InChIInChI=1S/C24H28N4O5S/c1-15-13-20(24(30)25-8-4-11-28-9-2-3-10-28)26-19(15)14-17-22-16-7-12-33-34(31,32)21(16)6-5-18(22)27-23(17)29/h5-6,13-14,26H,2-4,7-12H2,1H3,(H,25,30)(H,27,29)/b17-14-
InChIKeyCBBCNMBBNZETNC-VKAVYKQESA-N
XLogP2.29
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide (CID 11547574) is 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide is Cc1cc(C(=O)NCCCN2CCCC2)[nH]c1/C=C1\C(=O)Nc2ccc3c(c21)CCOS3(=O)=O.
What is the InChIKey of 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is CBBCNMBBNZETNC-VKAVYKQESA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-15-13-20(24(30)25-8-4-11-28-9-2-3-10-28)26-19(15)14-17-22-16-7-12-33-34(31,32)21(16)6-5-18(22)27-23(17)29/h5-6,13-14,26H,2-4,7-12H2,1H3,(H,25,30)(H,27,29)/b17-14-.
What are the key properties of 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide?
4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11547574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).