N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C31H39FN4O4S — CID 72509785

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)NC3=CCC(S(=O)(=O)Cc4ccccc4F)C=C32)c(C)c1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H39FN4O4S/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/h7-10,12,15-16,18-19,23,34H,11,13-14,17H2,1-6H3,(H,33,38)(H,35,37)
InChIKeyBPFGJMJAQFSOQS-UHFFFAOYSA-N
MW582.74 g/mol
LogP4.33
Rot. Bonds10

About N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 72509785) has the molecular formula C31H39FN4O4S and a molecular weight of 582.74 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID72509785
Molecular FormulaC31H39FN4O4S
Molecular Weight582.74 g/mol
Exact Mass582.27
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)NC3=CCC(S(=O)(=O)Cc4ccccc4F)C=C32)c(C)c1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H39FN4O4S/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/h7-10,12,15-16,18-19,23,34H,11,13-14,17H2,1-6H3,(H,33,38)(H,35,37)
InChIKeyBPFGJMJAQFSOQS-UHFFFAOYSA-N
XLogP4.33
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 54.33
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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Related Compounds

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
2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72509801
2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium
CID 59078887
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 10166208
5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72595714
5-[(Z)-(5-fluoro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 59918306
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
CID 72509811
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
CID 59078858
5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 90987279
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(2-oxo-6-propan-2-yl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 172799816
(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 59078783
N-[2-(dimethylamino)ethyl]-5-[[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 69106224

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-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-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 72509785) is N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-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-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-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-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)NC3=CCC(S(=O)(=O)Cc4ccccc4F)C=C32)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-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is BPFGJMJAQFSOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O4S/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/h7-10,12,15-16,18-19,23,34H,11,13-14,17H2,1-6H3,(H,33,38)(H,35,37).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 582.74 g/mol, XLogP of 4.33, 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-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).