5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C21H24N6O3 — CID 141117490

IUPAC5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)Nc1ccc2c(c1)C(=Cc1cc(C(=O)NCCN3CCOCC3)c[nH]1)C=N2
InChIInChI=1S/C21H24N6O3/c22-21(29)26-16-1-2-19-18(11-16)14(12-25-19)9-17-10-15(13-24-17)20(28)23-3-4-27-5-7-30-8-6-27/h1-2,9-13,24H,3-8H2,(H,23,28)(H3,22,26,29)
InChIKeyIQMKSXMEIATHOU-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.82
Rot. Bonds6

About 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 141117490) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID141117490
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)Nc1ccc2c(c1)C(=Cc1cc(C(=O)NCCN3CCOCC3)c[nH]1)C=N2
InChIInChI=1S/C21H24N6O3/c22-21(29)26-16-1-2-19-18(11-16)14(12-25-19)9-17-10-15(13-24-17)20(28)23-3-4-27-5-7-30-8-6-27/h1-2,9-13,24H,3-8H2,(H,23,28)(H3,22,26,29)
InChIKeyIQMKSXMEIATHOU-UHFFFAOYSA-N
XLogP1.82
TPSA124.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 141117490) is 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is NC(=O)Nc1ccc2c(c1)C(=Cc1cc(C(=O)NCCN3CCOCC3)c[nH]1)C=N2.
What is the InChIKey of 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is IQMKSXMEIATHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c22-21(29)26-16-1-2-19-18(11-16)14(12-25-19)9-17-10-15(13-24-17)20(28)23-3-4-27-5-7-30-8-6-27/h1-2,9-13,24H,3-8H2,(H,23,28)(H3,22,26,29).
What are the key properties of 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 141117490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).