1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide

C28H28ClFN2O3 — CID 70789740

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3ccccc3n2Cc2ccc(Cl)c(F)c2)cc1OCC
InChIInChI=1S/C28H28ClFN2O3/c1-3-34-26-12-10-19(16-27(26)35-4-2)13-14-31-28(33)25-17-21-7-5-6-8-24(21)32(25)18-20-9-11-22(29)23(30)15-20/h5-12,15-17H,3-4,13-14,18H2,1-2H3,(H,31,33)
InChIKeyBHQRGKLNZSXKIU-UHFFFAOYSA-N
MW494.99 g/mol
LogP6.25
Rot. Bonds10

About 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide

1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide (PubChem CID 70789740) has the molecular formula C28H28ClFN2O3 and a molecular weight of 494.99 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide
PubChem CID70789740
Molecular FormulaC28H28ClFN2O3
Molecular Weight494.99 g/mol
Exact Mass494.18
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3ccccc3n2Cc2ccc(Cl)c(F)c2)cc1OCC
InChIInChI=1S/C28H28ClFN2O3/c1-3-34-26-12-10-19(16-27(26)35-4-2)13-14-31-28(33)25-17-21-7-5-6-8-24(21)32(25)18-20-9-11-22(29)23(30)15-20/h5-12,15-17H,3-4,13-14,18H2,1-2H3,(H,31,33)
InChIKeyBHQRGKLNZSXKIU-UHFFFAOYSA-N
XLogP6.25
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide (CID 70789740) is 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide is CCOc1ccc(CCNC(=O)c2cc3ccccc3n2Cc2ccc(Cl)c(F)c2)cc1OCC.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide?
The InChIKey is BHQRGKLNZSXKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O3/c1-3-34-26-12-10-19(16-27(26)35-4-2)13-14-31-28(33)25-17-21-7-5-6-8-24(21)32(25)18-20-9-11-22(29)23(30)15-20/h5-12,15-17H,3-4,13-14,18H2,1-2H3,(H,31,33).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide?
1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide has a molecular weight of 494.99 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]indole-2-carboxamide is sourced from PubChem (CID 70789740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).