N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C22H22N6O2 — CID 59069505

IUPACN-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c(C)c1C(=O)NCCNCCC#N
InChIInChI=1S/C22H22N6O2/c1-13-19(11-17-16-10-15(12-24)4-5-18(16)28-21(17)29)27-14(2)20(13)22(30)26-9-8-25-7-3-6-23/h4-5,10-11,25,27H,3,7-9H2,1-2H3,(H,26,30)(H,28,29)/b17-11-
InChIKeySLHLEIQLEQDLFA-BOPFTXTBSA-N
MW402.46 g/mol
LogP2.23
Rot. Bonds7

About N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 59069505) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID59069505
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c(C)c1C(=O)NCCNCCC#N
InChIInChI=1S/C22H22N6O2/c1-13-19(11-17-16-10-15(12-24)4-5-18(16)28-21(17)29)27-14(2)20(13)22(30)26-9-8-25-7-3-6-23/h4-5,10-11,25,27H,3,7-9H2,1-2H3,(H,26,30)(H,28,29)/b17-11-
InChIKeySLHLEIQLEQDLFA-BOPFTXTBSA-N
XLogP2.23
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 59069505) is N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c(C)c1C(=O)NCCNCCC#N.
What is the InChIKey of N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is SLHLEIQLEQDLFA-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-19(11-17-16-10-15(12-24)4-5-18(16)28-21(17)29)27-14(2)20(13)22(30)26-9-8-25-7-3-6-23/h4-5,10-11,25,27H,3,7-9H2,1-2H3,(H,26,30)(H,28,29)/b17-11-.
What are the key properties of N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylamino)ethyl]-5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59069505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).