5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide

C37H39N5O4 — CID 71092350

IUPAC5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)N(C(=O)C5CC5)C5CC5)cc4c3)CC1)cn2C(=O)C1CC1
InChIInChI=1S/C37H39N5O4/c38-22-24-4-12-32-31(19-24)27(23-41(32)35(43)25-5-6-25)3-1-2-14-39-15-17-40(18-16-39)30-11-13-33-28(20-30)21-34(46-33)37(45)42(29-9-10-29)36(44)26-7-8-26/h4,11-13,19-21,23,25-26,29H,1-3,5-10,14-18H2
InChIKeyWNSPJQCFPISYHA-UHFFFAOYSA-N
MW617.75 g/mol
LogP6.00
Rot. Bonds10

About 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide

5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide (PubChem CID 71092350) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
PubChem CID71092350
Molecular FormulaC37H39N5O4
Molecular Weight617.75 g/mol
Exact Mass617.30
IUPAC Name5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)N(C(=O)C5CC5)C5CC5)cc4c3)CC1)cn2C(=O)C1CC1
InChIInChI=1S/C37H39N5O4/c38-22-24-4-12-32-31(19-24)27(23-41(32)35(43)25-5-6-25)3-1-2-14-39-15-17-40(18-16-39)30-11-13-33-28(20-30)21-34(46-33)37(45)42(29-9-10-29)36(44)26-7-8-26/h4,11-13,19-21,23,25-26,29H,1-3,5-10,14-18H2
InChIKeyWNSPJQCFPISYHA-UHFFFAOYSA-N
XLogP6.00
TPSA102.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide (CID 71092350) is 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)N(C(=O)C5CC5)C5CC5)cc4c3)CC1)cn2C(=O)C1CC1.
What is the InChIKey of 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
The InChIKey is WNSPJQCFPISYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c38-22-24-4-12-32-31(19-24)27(23-41(32)35(43)25-5-6-25)3-1-2-14-39-15-17-40(18-16-39)30-11-13-33-28(20-30)21-34(46-33)37(45)42(29-9-10-29)36(44)26-7-8-26/h4,11-13,19-21,23,25-26,29H,1-3,5-10,14-18H2.
What are the key properties of 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide has a molecular weight of 617.75 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[5-cyano-1-(cyclopropanecarbonyl)indol-3-yl]butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).