N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide

C29H35FN4O2 — CID 142153459

IUPACN-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
SMILESCCN(CC)CCNC(=O)Cc1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(C4CC=CC=C4F)c32)c1C
InChIInChI=1S/C29H35FN4O2/c1-5-34(6-2)15-14-31-27(35)17-22-18(3)26(32-19(22)4)16-23-28-21(20-10-7-8-12-24(20)30)11-9-13-25(28)33-29(23)36/h7-9,11-13,16,20,32H,5-6,10,14-15,17H2,1-4H3,(H,31,35)(H,33,36)/b23-16-
InChIKeyBBAYKBOLWKPANA-KQWNVCNZSA-N
MW490.62 g/mol
LogP5.02
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide

N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide (PubChem CID 142153459) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
PubChem CID142153459
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC NameN-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
SMILESCCN(CC)CCNC(=O)Cc1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(C4CC=CC=C4F)c32)c1C
InChIInChI=1S/C29H35FN4O2/c1-5-34(6-2)15-14-31-27(35)17-22-18(3)26(32-19(22)4)16-23-28-21(20-10-7-8-12-24(20)30)11-9-13-25(28)33-29(23)36/h7-9,11-13,16,20,32H,5-6,10,14-15,17H2,1-4H3,(H,31,35)(H,33,36)/b23-16-
InChIKeyBBAYKBOLWKPANA-KQWNVCNZSA-N
XLogP5.02
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide (CID 142153459) is N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide is CCN(CC)CCNC(=O)Cc1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(C4CC=CC=C4F)c32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide?
The InChIKey is BBAYKBOLWKPANA-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-5-34(6-2)15-14-31-27(35)17-22-18(3)26(32-19(22)4)16-23-28-21(20-10-7-8-12-24(20)30)11-9-13-25(28)33-29(23)36/h7-9,11-13,16,20,32H,5-6,10,14-15,17H2,1-4H3,(H,31,35)(H,33,36)/b23-16-.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide?
N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide has a molecular weight of 490.62 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[5-[(Z)-[4-(2-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 142153459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).