N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide

C23H29N5O3 — CID 149170463

IUPACN-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1C(=O)NCCCN1CCCNC1O
InChIInChI=1S/C23H29N5O3/c1-14-19(13-17-16-7-3-4-8-18(16)27-21(17)29)26-15(2)20(14)22(30)24-9-5-11-28-12-6-10-25-23(28)31/h3-4,7-8,13,23,25-26,31H,5-6,9-12H2,1-2H3,(H,24,30)(H,27,29)/b17-13-
InChIKeyWYYNNXNHBQVBRD-LGMDPLHJSA-N
MW423.52 g/mol
LogP1.82
Rot. Bonds6

About N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide

N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 149170463) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
PubChem CID149170463
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1C(=O)NCCCN1CCCNC1O
InChIInChI=1S/C23H29N5O3/c1-14-19(13-17-16-7-3-4-8-18(16)27-21(17)29)26-15(2)20(14)22(30)24-9-5-11-28-12-6-10-25-23(28)31/h3-4,7-8,13,23,25-26,31H,5-6,9-12H2,1-2H3,(H,24,30)(H,27,29)/b17-13-
InChIKeyWYYNNXNHBQVBRD-LGMDPLHJSA-N
XLogP1.82
TPSA109.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.82
H-Bond Donors ≤ 55
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'}

Analyze N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (CID 149170463) is N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1C(=O)NCCCN1CCCNC1O.
What is the InChIKey of N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is WYYNNXNHBQVBRD-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14-19(13-17-16-7-3-4-8-18(16)27-21(17)29)26-15(2)20(14)22(30)24-9-5-11-28-12-6-10-25-23(28)31/h3-4,7-8,13,23,25-26,31H,5-6,9-12H2,1-2H3,(H,24,30)(H,27,29)/b17-13-.
What are the key properties of N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 1.82, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 149170463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).