7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid

C18H22N2O3 — CID 158145950

IUPAC7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1cc(C(=O)Nc2ccccc2)c[nH]1
InChIInChI=1S/C18H22N2O3/c21-17(22)11-7-2-1-4-10-16-12-14(13-19-16)18(23)20-15-8-5-3-6-9-15/h3,5-6,8-9,12-13,19H,1-2,4,7,10-11H2,(H,20,23)(H,21,22)
InChIKeyIHHIQBGDIXDVAL-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.84
Rot. Bonds9

About 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid

7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid (PubChem CID 158145950) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid
PubChem CID158145950
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1cc(C(=O)Nc2ccccc2)c[nH]1
InChIInChI=1S/C18H22N2O3/c21-17(22)11-7-2-1-4-10-16-12-14(13-19-16)18(23)20-15-8-5-3-6-9-15/h3,5-6,8-9,12-13,19H,1-2,4,7,10-11H2,(H,20,23)(H,21,22)
InChIKeyIHHIQBGDIXDVAL-UHFFFAOYSA-N
XLogP3.84
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54343320
5-(tert-butylamino)-N-phenyl-1H-pyrrole-3-carboxamide
CID 122693193
molecular hydrogen;N-phenylbenzamide
CID 145238042
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
15-phenylpentadecanoic acid
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5-[3-[(4-fluorophenyl)carbamoyl]anilino]-5-oxopentanoic acid
CID 26158966
5-(6-aminohexanoylamino)-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 143593017
5-(1H-indazol-3-yl)-N-phenyl-1H-pyrrole-3-carboxamide
CID 146637506
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302

Frequently Asked Questions

What is the IUPAC name of 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid?
The IUPAC name of 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid (CID 158145950) is 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid.
What is the SMILES notation for 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid?
The canonical SMILES for 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid is O=C(O)CCCCCCc1cc(C(=O)Nc2ccccc2)c[nH]1.
What is the InChIKey of 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid?
The InChIKey is IHHIQBGDIXDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-17(22)11-7-2-1-4-10-16-12-14(13-19-16)18(23)20-15-8-5-3-6-9-15/h3,5-6,8-9,12-13,19H,1-2,4,7,10-11H2,(H,20,23)(H,21,22).
What are the key properties of 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid?
7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(phenylcarbamoyl)-1H-pyrrol-2-yl]heptanoic acid is sourced from PubChem (CID 158145950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).