3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide

C25H26N6O3 — CID 23647596

IUPAC3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIInChI=1S/C25H26N6O3/c1-31(2)9-8-27-23(32)16-5-3-4-15(10-16)17-11-19(28-14-17)13-21-20-12-18(29-25(26)34)6-7-22(20)30-24(21)33/h3-7,10-14,28H,8-9H2,1-2H3,(H,27,32)(H,30,33)(H3,26,29,34)/b21-13-
InChIKeyNCMNSDQGHJLYTB-BKUYFWCQSA-N
MW458.52 g/mol
LogP2.96
Rot. Bonds7

About 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide

3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 23647596) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID23647596
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIInChI=1S/C25H26N6O3/c1-31(2)9-8-27-23(32)16-5-3-4-15(10-16)17-11-19(28-14-17)13-21-20-12-18(29-25(26)34)6-7-22(20)30-24(21)33/h3-7,10-14,28H,8-9H2,1-2H3,(H,27,32)(H,30,33)(H3,26,29,34)/b21-13-
InChIKeyNCMNSDQGHJLYTB-BKUYFWCQSA-N
XLogP2.96
TPSA132.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.96
H-Bond Donors ≤ 55
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 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 23647596) is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1.
What is the InChIKey of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is NCMNSDQGHJLYTB-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-31(2)9-8-27-23(32)16-5-3-4-15(10-16)17-11-19(28-14-17)13-21-20-12-18(29-25(26)34)6-7-22(20)30-24(21)33/h3-7,10-14,28H,8-9H2,1-2H3,(H,27,32)(H,30,33)(H3,26,29,34)/b21-13-.
What are the key properties of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 23647596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).