N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C31H37FN4O4S — CID 59077687

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4F)cc32)c(C)c1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H37FN4O4S/c1-18(2)36(19(3)4)14-13-33-31(38)29-20(5)28(34-21(29)6)16-25-24-15-23(11-12-27(24)35-30(25)37)41(39,40)17-22-9-7-8-10-26(22)32/h7-12,15-16,18-19,34H,13-14,17H2,1-6H3,(H,33,38)(H,35,37)/b25-16-
InChIKeyIVRVFYQMZAOAPS-XYGWBWBKSA-N
MW580.73 g/mol
LogP5.09
Rot. Bonds10

About N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 59077687) has the molecular formula C31H37FN4O4S and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID59077687
Molecular FormulaC31H37FN4O4S
Molecular Weight580.73 g/mol
Exact Mass580.25
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4F)cc32)c(C)c1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H37FN4O4S/c1-18(2)36(19(3)4)14-13-33-31(38)29-20(5)28(34-21(29)6)16-25-24-15-23(11-12-27(24)35-30(25)37)41(39,40)17-22-9-7-8-10-26(22)32/h7-12,15-16,18-19,34H,13-14,17H2,1-6H3,(H,33,38)(H,35,37)/b25-16-
InChIKeyIVRVFYQMZAOAPS-XYGWBWBKSA-N
XLogP5.09
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 59077687) is N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4F)cc32)c(C)c1C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is IVRVFYQMZAOAPS-XYGWBWBKSA-N. The full InChI is InChI=1S/C31H37FN4O4S/c1-18(2)36(19(3)4)14-13-33-31(38)29-20(5)28(34-21(29)6)16-25-24-15-23(11-12-27(24)35-30(25)37)41(39,40)17-22-9-7-8-10-26(22)32/h7-12,15-16,18-19,34H,13-14,17H2,1-6H3,(H,33,38)(H,35,37)/b25-16-.
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59077687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).