17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid

C24H16FN5O2 — CID 150436879

IUPAC17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid
SMILESO=C(O)c1ncnc2c1Cc1cnc(Cc3c[nH]c4ccccc34)n1-c1cc(F)ccc1-2
InChIInChI=1S/C24H16FN5O2/c25-14-5-6-17-20(8-14)30-15(9-18-22(17)28-12-29-23(18)24(31)32)11-27-21(30)7-13-10-26-19-4-2-1-3-16(13)19/h1-6,8,10-12,26H,7,9H2,(H,31,32)
InChIKeyHKYJBRQINAWCMW-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.14
Rot. Bonds3

About 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid

17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid (PubChem CID 150436879) has the molecular formula C24H16FN5O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid.

Molecular Properties

Compound Name17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid
PubChem CID150436879
Molecular FormulaC24H16FN5O2
Molecular Weight425.42 g/mol
Exact Mass425.13
IUPAC Name17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid
SMILESO=C(O)c1ncnc2c1Cc1cnc(Cc3c[nH]c4ccccc34)n1-c1cc(F)ccc1-2
InChIInChI=1S/C24H16FN5O2/c25-14-5-6-17-20(8-14)30-15(9-18-22(17)28-12-29-23(18)24(31)32)11-27-21(30)7-13-10-26-19-4-2-1-3-16(13)19/h1-6,8,10-12,26H,7,9H2,(H,31,32)
InChIKeyHKYJBRQINAWCMW-UHFFFAOYSA-N
XLogP4.14
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid with MolForge

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Related Compounds

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SSTR3 Antagonist 3A
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6-Imidazol-1-ylmethyl-1H-indole-2-carboxylic acid
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5-Imidazol-1-ylmethyl-1H-indole-2-carboxylic acid
CID 13663031
5-[[2-[(3-Cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71461067
6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid
CID 118710531
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CID 118710532
2-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylic acid
CID 118710533
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6-chloro-3-[3-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid?
The IUPAC name of 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid (CID 150436879) is 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid.
What is the SMILES notation for 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid?
The canonical SMILES for 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid is O=C(O)c1ncnc2c1Cc1cnc(Cc3c[nH]c4ccccc34)n1-c1cc(F)ccc1-2.
What is the InChIKey of 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid?
The InChIKey is HKYJBRQINAWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O2/c25-14-5-6-17-20(8-14)30-15(9-18-22(17)28-12-29-23(18)24(31)32)11-27-21(30)7-13-10-26-19-4-2-1-3-16(13)19/h1-6,8,10-12,26H,7,9H2,(H,31,32).
What are the key properties of 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid?
17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-3-(1H-indol-3-ylmethyl)-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8(13),9,11,15,17-octaene-9-carboxylic acid is sourced from PubChem (CID 150436879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).