N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide

C25H29N5O3 — CID 11554831

IUPACN-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCCCN3CCN(c4n[nH]c5ccccc45)CC3)oc12
InChIInChI=1S/C25H29N5O3/c1-32-21-10-6-7-18-17-22(33-23(18)21)25(31)26-11-4-5-12-29-13-15-30(16-14-29)24-19-8-2-3-9-20(19)27-28-24/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,26,31)(H,27,28)
InChIKeyRZKVFRDPHKJKDU-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.65
Rot. Bonds8

About N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 11554831) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID11554831
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCCCN3CCN(c4n[nH]c5ccccc45)CC3)oc12
InChIInChI=1S/C25H29N5O3/c1-32-21-10-6-7-18-17-22(33-23(18)21)25(31)26-11-4-5-12-29-13-15-30(16-14-29)24-19-8-2-3-9-20(19)27-28-24/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,26,31)(H,27,28)
InChIKeyRZKVFRDPHKJKDU-UHFFFAOYSA-N
XLogP3.65
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 11554831) is N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NCCCCN3CCN(c4n[nH]c5ccccc45)CC3)oc12.
What is the InChIKey of N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is RZKVFRDPHKJKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-32-21-10-6-7-18-17-22(33-23(18)21)25(31)26-11-4-5-12-29-13-15-30(16-14-29)24-19-8-2-3-9-20(19)27-28-24/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,26,31)(H,27,28).
What are the key properties of N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11554831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).