[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid

C25H22ClFN4O4 — CID 154298049

IUPAC[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)O
InChIInChI=1S/C25H22ClFN4O4/c1-35-23-7-14(2-3-16(23)11-31-25(33)34)6-18-8-15(4-5-28-18)24(32)30-12-17-9-19-20(26)13-29-22(19)10-21(17)27/h2-5,7-10,13,29,31H,6,11-12H2,1H3,(H,30,32)(H,33,34)
InChIKeyZWTCAAUWNKKAMP-UHFFFAOYSA-N
MW496.93 g/mol
LogP4.65
Rot. Bonds8

About [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid

[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid (PubChem CID 154298049) has the molecular formula C25H22ClFN4O4 and a molecular weight of 496.93 g/mol. Its IUPAC name is [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid
PubChem CID154298049
Molecular FormulaC25H22ClFN4O4
Molecular Weight496.93 g/mol
Exact Mass496.13
IUPAC Name[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid
SMILESCOc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)O
InChIInChI=1S/C25H22ClFN4O4/c1-35-23-7-14(2-3-16(23)11-31-25(33)34)6-18-8-15(4-5-28-18)24(32)30-12-17-9-19-20(26)13-29-22(19)10-21(17)27/h2-5,7-10,13,29,31H,6,11-12H2,1H3,(H,30,32)(H,33,34)
InChIKeyZWTCAAUWNKKAMP-UHFFFAOYSA-N
XLogP4.65
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid?
The IUPAC name of [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid (CID 154298049) is [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid.
What is the SMILES notation for [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid?
The canonical SMILES for [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid is COc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)O.
What is the InChIKey of [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid?
The InChIKey is ZWTCAAUWNKKAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O4/c1-35-23-7-14(2-3-16(23)11-31-25(33)34)6-18-8-15(4-5-28-18)24(32)30-12-17-9-19-20(26)13-29-22(19)10-21(17)27/h2-5,7-10,13,29,31H,6,11-12H2,1H3,(H,30,32)(H,33,34).
What are the key properties of [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid?
[4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid has a molecular weight of 496.93 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-2-methoxyphenyl]methylcarbamic acid is sourced from PubChem (CID 154298049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).