2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid

C18H14ClF2NO5S — CID 18453663

IUPAC2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3csc(OC(F)F)c3)c2cc1Cl
InChIInChI=1S/C18H14ClF2NO5S/c1-8-10(5-15(23)24)11-4-14(26-2)12(19)6-13(11)22(8)17(25)9-3-16(28-7-9)27-18(20)21/h3-4,6-7,18H,5H2,1-2H3,(H,23,24)
InChIKeyYJTBREKURKDVDU-UHFFFAOYSA-N
MW429.83 g/mol
LogP4.59
Rot. Bonds6

About 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid

2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453663) has the molecular formula C18H14ClF2NO5S and a molecular weight of 429.83 g/mol. Its IUPAC name is 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID18453663
Molecular FormulaC18H14ClF2NO5S
Molecular Weight429.83 g/mol
Exact Mass429.02
IUPAC Name2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3csc(OC(F)F)c3)c2cc1Cl
InChIInChI=1S/C18H14ClF2NO5S/c1-8-10(5-15(23)24)11-4-14(26-2)12(19)6-13(11)22(8)17(25)9-3-16(28-7-9)27-18(20)21/h3-4,6-7,18H,5H2,1-2H3,(H,23,24)
InChIKeyYJTBREKURKDVDU-UHFFFAOYSA-N
XLogP4.59
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 18453663) is 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3csc(OC(F)F)c3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is YJTBREKURKDVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO5S/c1-8-10(5-15(23)24)11-4-14(26-2)12(19)6-13(11)22(8)17(25)9-3-16(28-7-9)27-18(20)21/h3-4,6-7,18H,5H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 429.83 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).