5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide

C30H28ClF3N2O2 — CID 90913958

IUPAC5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESCOC1(c2ccc(CN(CCc3cccc(C(F)(F)F)c3)C(=O)c3cc(Cl)cc4cc[nH]c34)cc2)CCC1
InChIInChI=1S/C30H28ClF3N2O2/c1-38-29(12-3-13-29)23-8-6-21(7-9-23)19-36(15-11-20-4-2-5-24(16-20)30(32,33)34)28(37)26-18-25(31)17-22-10-14-35-27(22)26/h2,4-10,14,16-18,35H,3,11-13,15,19H2,1H3
InChIKeyRMVNBHOCBJUGDH-UHFFFAOYSA-N
MW541.01 g/mol
LogP7.75
Rot. Bonds8

About 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide

5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (PubChem CID 90913958) has the molecular formula C30H28ClF3N2O2 and a molecular weight of 541.01 g/mol. Its IUPAC name is 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
PubChem CID90913958
Molecular FormulaC30H28ClF3N2O2
Molecular Weight541.01 g/mol
Exact Mass540.18
IUPAC Name5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESCOC1(c2ccc(CN(CCc3cccc(C(F)(F)F)c3)C(=O)c3cc(Cl)cc4cc[nH]c34)cc2)CCC1
InChIInChI=1S/C30H28ClF3N2O2/c1-38-29(12-3-13-29)23-8-6-21(7-9-23)19-36(15-11-20-4-2-5-24(16-20)30(32,33)34)28(37)26-18-25(31)17-22-10-14-35-27(22)26/h2,4-10,14,16-18,35H,3,11-13,15,19H2,1H3
InChIKeyRMVNBHOCBJUGDH-UHFFFAOYSA-N
XLogP7.75
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide (CID 90913958) is 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is COC1(c2ccc(CN(CCc3cccc(C(F)(F)F)c3)C(=O)c3cc(Cl)cc4cc[nH]c34)cc2)CCC1.
What is the InChIKey of 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
The InChIKey is RMVNBHOCBJUGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N2O2/c1-38-29(12-3-13-29)23-8-6-21(7-9-23)19-36(15-11-20-4-2-5-24(16-20)30(32,33)34)28(37)26-18-25(31)17-22-10-14-35-27(22)26/h2,4-10,14,16-18,35H,3,11-13,15,19H2,1H3.
What are the key properties of 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide?
5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide has a molecular weight of 541.01 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 90913958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).