5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

C26H29N5O2 — CID 11260155

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(C(N)=O)O5)CC3)c2c1
InChIInChI=1S/C26H29N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-14,17,25,29H,1-3,8-12,15H2,(H2,28,32)
InChIKeyURVHPPHCKCBHLS-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.97
Rot. Bonds7

About 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 11260155) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID11260155
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(C(N)=O)O5)CC3)c2c1
InChIInChI=1S/C26H29N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-14,17,25,29H,1-3,8-12,15H2,(H2,28,32)
InChIKeyURVHPPHCKCBHLS-UHFFFAOYSA-N
XLogP2.97
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Vilazodone
CID 6918314
2-benzofurancarboxamide, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-, hydrochloride (1:1)
CID 6918313
Donitriptan
CID 197706
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 10237631
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-2,3-dihydro-1H-indol-2-one
CID 23647551
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethyl-2,3-dihydro-1H-indol-2-one
CID 23647552
3-{4-[4-(2-Oxo-2H-chromen-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9867165
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-ethanone
CID 9984109
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 9999722
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-aminomethyl-phenyl)-piperazin-1-yl]-ethanone
CID 10250834
6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-amino-phenyl)-piperazin-1-yl]-hexan-1-one
CID 10321497
2-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-benzonitrile
CID 10408880

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 11260155) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(C(N)=O)O5)CC3)c2c1.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is URVHPPHCKCBHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-14,17,25,29H,1-3,8-12,15H2,(H2,28,32).
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11260155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).