1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C37H36FN9O3 — CID 177170981

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nccc5[nH]ccc45)CC3)cc12
InChIInChI=1S/C37H36FN9O3/c1-50-32-7-3-2-6-25(32)28-21-27(24-5-4-14-46(23-24)33(48)10-15-47-16-13-41-43-47)34(38)35-29(28)22-31(42-35)37(49)45-19-17-44(18-20-45)36-26-8-11-39-30(26)9-12-40-36/h2-3,5-9,11-13,16,21-22,39,42H,4,10,14-15,17-20,23H2,1H3
InChIKeyHRXDXDLFSKKHSY-UHFFFAOYSA-N
MW673.75 g/mol
LogP5.12
Rot. Bonds8

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170981) has the molecular formula C37H36FN9O3 and a molecular weight of 673.75 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170981
Molecular FormulaC37H36FN9O3
Molecular Weight673.75 g/mol
Exact Mass673.29
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nccc5[nH]ccc45)CC3)cc12
InChIInChI=1S/C37H36FN9O3/c1-50-32-7-3-2-6-25(32)28-21-27(24-5-4-14-46(23-24)33(48)10-15-47-16-13-41-43-47)34(38)35-29(28)22-31(42-35)37(49)45-19-17-44(18-20-45)36-26-8-11-39-30(26)9-12-40-36/h2-3,5-9,11-13,16,21-22,39,42H,4,10,14-15,17-20,23H2,1H3
InChIKeyHRXDXDLFSKKHSY-UHFFFAOYSA-N
XLogP5.12
TPSA128.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.75
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170981) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nccc5[nH]ccc45)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is HRXDXDLFSKKHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN9O3/c1-50-32-7-3-2-6-25(32)28-21-27(24-5-4-14-46(23-24)33(48)10-15-47-16-13-41-43-47)34(38)35-29(28)22-31(42-35)37(49)45-19-17-44(18-20-45)36-26-8-11-39-30(26)9-12-40-36/h2-3,5-9,11-13,16,21-22,39,42H,4,10,14-15,17-20,23H2,1H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 673.75 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).