methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate

C27H25F2N3O4 — CID 59762389

IUPACmethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate
SMILESCOC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIInChI=1S/C27H25F2N3O4/c1-16(2)36-19-8-9-20-23(13-19)32(15-18-6-4-5-11-30-18)25(27(34)35-3)24(20)26(33)31-14-17-7-10-21(28)22(29)12-17/h4-13,16H,14-15H2,1-3H3,(H,31,33)
InChIKeyHZHLZIOLDTVIBJ-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.87
Rot. Bonds8

About methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate

methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate (PubChem CID 59762389) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate
PubChem CID59762389
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Namemethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate
SMILESCOC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIInChI=1S/C27H25F2N3O4/c1-16(2)36-19-8-9-20-23(13-19)32(15-18-6-4-5-11-30-18)25(27(34)35-3)24(20)26(33)31-14-17-7-10-21(28)22(29)12-17/h4-13,16H,14-15H2,1-3H3,(H,31,33)
InChIKeyHZHLZIOLDTVIBJ-UHFFFAOYSA-N
XLogP4.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
The IUPAC name of methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate (CID 59762389) is methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate.
What is the SMILES notation for methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
The canonical SMILES for methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate is COC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1.
What is the InChIKey of methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
The InChIKey is HZHLZIOLDTVIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-16(2)36-19-8-9-20-23(13-19)32(15-18-6-4-5-11-30-18)25(27(34)35-3)24(20)26(33)31-14-17-7-10-21(28)22(29)12-17/h4-13,16H,14-15H2,1-3H3,(H,31,33).
What are the key properties of methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate?
methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 59762389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).