N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide

C30H28ClF2N3O2 — CID 157403843

IUPACN-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C30H28ClF2N3O2/c1-3-36-24-9-4-18(12-21(24)15-25(36)20-5-7-22(31)8-6-20)14-26(37)23-13-19(16-34-27(23)28(32)33)17-35-29(38)30(2)10-11-30/h4-9,12-13,15-16,28H,3,10-11,14,17H2,1-2H3,(H,35,38)
InChIKeyJOEMOZJWIFTISA-UHFFFAOYSA-N
MW536.02 g/mol
LogP7.16
Rot. Bonds9

About N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide

N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 157403843) has the molecular formula C30H28ClF2N3O2 and a molecular weight of 536.02 g/mol. Its IUPAC name is N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID157403843
Molecular FormulaC30H28ClF2N3O2
Molecular Weight536.02 g/mol
Exact Mass535.18
IUPAC NameN-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C30H28ClF2N3O2/c1-3-36-24-9-4-18(12-21(24)15-25(36)20-5-7-22(31)8-6-20)14-26(37)23-13-19(16-34-27(23)28(32)33)17-35-29(38)30(2)10-11-30/h4-9,12-13,15-16,28H,3,10-11,14,17H2,1-2H3,(H,35,38)
InChIKeyJOEMOZJWIFTISA-UHFFFAOYSA-N
XLogP7.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide (CID 157403843) is N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide is CCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C)CC4)cnc3C(F)F)ccc21.
What is the InChIKey of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is JOEMOZJWIFTISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N3O2/c1-3-36-24-9-4-18(12-21(24)15-25(36)20-5-7-22(31)8-6-20)14-26(37)23-13-19(16-34-27(23)28(32)33)17-35-29(38)30(2)10-11-30/h4-9,12-13,15-16,28H,3,10-11,14,17H2,1-2H3,(H,35,38).
What are the key properties of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide?
N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 536.02 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 157403843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).