1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

C30H35FN6O2 — CID 170760484

IUPAC1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCC(C)c1c(-c2cn3ncnc3c3c2COC3)[nH]c2ccc(C3CCN(CC(=O)N4CC[C@H](F)C4)CC3)cc12
InChIInChI=1S/C30H35FN6O2/c1-18(2)28-22-11-20(19-5-8-35(9-6-19)14-27(38)36-10-7-21(31)12-36)3-4-26(22)34-29(28)23-13-37-30(32-17-33-37)25-16-39-15-24(23)25/h3-4,11,13,17-19,21,34H,5-10,12,14-16H2,1-2H3/t21-/m0/s1
InChIKeyLNJJGXJVDZHGLN-NRFANRHFSA-N
MW530.65 g/mol
LogP4.78
Rot. Bonds5

About 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 170760484) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
PubChem CID170760484
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCC(C)c1c(-c2cn3ncnc3c3c2COC3)[nH]c2ccc(C3CCN(CC(=O)N4CC[C@H](F)C4)CC3)cc12
InChIInChI=1S/C30H35FN6O2/c1-18(2)28-22-11-20(19-5-8-35(9-6-19)14-27(38)36-10-7-21(31)12-36)3-4-26(22)34-29(28)23-13-37-30(32-17-33-37)25-16-39-15-24(23)25/h3-4,11,13,17-19,21,34H,5-10,12,14-16H2,1-2H3/t21-/m0/s1
InChIKeyLNJJGXJVDZHGLN-NRFANRHFSA-N
XLogP4.78
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

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US10071079, Example 868
CID 132272700

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 170760484) is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is CC(C)c1c(-c2cn3ncnc3c3c2COC3)[nH]c2ccc(C3CCN(CC(=O)N4CC[C@H](F)C4)CC3)cc12.
What is the InChIKey of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is LNJJGXJVDZHGLN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-18(2)28-22-11-20(19-5-8-35(9-6-19)14-27(38)36-10-7-21(31)12-36)3-4-26(22)34-29(28)23-13-37-30(32-17-33-37)25-16-39-15-24(23)25/h3-4,11,13,17-19,21,34H,5-10,12,14-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 530.65 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 170760484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).