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

C21H17N5O3 — CID 23647602

IUPAC3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(N)=O)c3)c[nH]1)C(=O)N2
InChIInChI=1S/C21H17N5O3/c22-19(27)12-3-1-2-11(6-12)13-7-15(24-10-13)9-17-16-8-14(25-21(23)29)4-5-18(16)26-20(17)28/h1-10,24H,(H2,22,27)(H,26,28)(H3,23,25,29)/b17-9-
InChIKeyNXUWGUQHCIIYBD-MFOYZWKCSA-N
MW387.40 g/mol
LogP2.76
Rot. Bonds4

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

3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide (PubChem CID 23647602) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide
PubChem CID23647602
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide
SMILESNC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(N)=O)c3)c[nH]1)C(=O)N2
InChIInChI=1S/C21H17N5O3/c22-19(27)12-3-1-2-11(6-12)13-7-15(24-10-13)9-17-16-8-14(25-21(23)29)4-5-18(16)26-20(17)28/h1-10,24H,(H2,22,27)(H,26,28)(H3,23,25,29)/b17-9-
InChIKeyNXUWGUQHCIIYBD-MFOYZWKCSA-N
XLogP2.76
TPSA143.10 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Indole-5-carboxamide
CID 14973220
CP-409092
CID 9839190
4-Fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)benzamide
CID 5311258
Slv-310
CID 9888211
Gnf-5837
CID 59397065
5-Carboxamidotryptamine
CID 1809
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
Arcyriarubin A
CID 2399
BX-517
CID 11161844
1H-indole-4-carboxamide
CID 594836
N-(1H-indol-5-yl)benzamide
CID 2814138

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]benzamide?
The IUPAC name of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide (CID 23647602) is 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide.
What is the SMILES notation for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide?
The canonical SMILES for 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide is NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(N)=O)c3)c[nH]1)C(=O)N2.
What is the InChIKey of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide?
The InChIKey is NXUWGUQHCIIYBD-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H17N5O3/c22-19(27)12-3-1-2-11(6-12)13-7-15(24-10-13)9-17-16-8-14(25-21(23)29)4-5-18(16)26-20(17)28/h1-10,24H,(H2,22,27)(H,26,28)(H3,23,25,29)/b17-9-.
What are the key properties of 3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide?
3-[5-[(Z)-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]benzamide has a molecular weight of 387.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 5 hydrogen bond donors, and 3 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]benzamide is sourced from PubChem (CID 23647602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).