4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide

C19H23ClF2N2O3 — CID 121393285

IUPAC4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NC[C@@]2(O)CCCC(F)(F)C2)c2c(Cl)cccc21
InChIInChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyMFTWCPAPYQQCLJ-GOSISDBHSA-N
MW400.85 g/mol
LogP3.61
Rot. Bonds6

About 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide

4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide (PubChem CID 121393285) has the molecular formula C19H23ClF2N2O3 and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
PubChem CID121393285
Molecular FormulaC19H23ClF2N2O3
Molecular Weight400.85 g/mol
Exact Mass400.14
IUPAC Name4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NC[C@@]2(O)CCCC(F)(F)C2)c2c(Cl)cccc21
InChIInChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyMFTWCPAPYQQCLJ-GOSISDBHSA-N
XLogP3.61
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide (CID 121393285) is 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide is COCCn1cc(C(=O)NC[C@@]2(O)CCCC(F)(F)C2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The InChIKey is MFTWCPAPYQQCLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide is sourced from PubChem (CID 121393285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).