N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide

C25H31N5O3 — CID 66608251

IUPACN-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
SMILESCCN(CC)CCN1CCc2[nH]c(/C=C3/C(=O)Nc4ccc(NC(C)=O)cc43)c(C)c2C1=O
InChIInChI=1S/C25H31N5O3/c1-5-29(6-2)11-12-30-10-9-21-23(25(30)33)15(3)22(27-21)14-19-18-13-17(26-16(4)31)7-8-20(18)28-24(19)32/h7-8,13-14,27H,5-6,9-12H2,1-4H3,(H,26,31)(H,28,32)/b19-14+
InChIKeyWHNNANZKXYBDAH-XMHGGMMESA-N
MW449.56 g/mol
LogP3.11
Rot. Bonds7

About N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide

N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide (PubChem CID 66608251) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
PubChem CID66608251
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
SMILESCCN(CC)CCN1CCc2[nH]c(/C=C3/C(=O)Nc4ccc(NC(C)=O)cc43)c(C)c2C1=O
InChIInChI=1S/C25H31N5O3/c1-5-29(6-2)11-12-30-10-9-21-23(25(30)33)15(3)22(27-21)14-19-18-13-17(26-16(4)31)7-8-20(18)28-24(19)32/h7-8,13-14,27H,5-6,9-12H2,1-4H3,(H,26,31)(H,28,32)/b19-14+
InChIKeyWHNNANZKXYBDAH-XMHGGMMESA-N
XLogP3.11
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?
The IUPAC name of N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide (CID 66608251) is N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide.
What is the SMILES notation for N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?
The canonical SMILES for N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide is CCN(CC)CCN1CCc2[nH]c(/C=C3/C(=O)Nc4ccc(NC(C)=O)cc43)c(C)c2C1=O.
What is the InChIKey of N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?
The InChIKey is WHNNANZKXYBDAH-XMHGGMMESA-N. The full InChI is InChI=1S/C25H31N5O3/c1-5-29(6-2)11-12-30-10-9-21-23(25(30)33)15(3)22(27-21)14-19-18-13-17(26-16(4)31)7-8-20(18)28-24(19)32/h7-8,13-14,27H,5-6,9-12H2,1-4H3,(H,26,31)(H,28,32)/b19-14+.
What are the key properties of N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?
N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide is sourced from PubChem (CID 66608251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).