1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde

C37H40ClFN8O4 — CID 177169959

IUPAC1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde
SMILESCOc1c(Cl)ccnc1N1CCN(C)CC1.COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C=O)cc12
InChIInChI=1S/C26H24FN5O3.C11H16ClN3O/c1-35-23-7-3-2-6-19(23)21-14-20(25(27)26-22(21)13-18(16-33)29-26)17-5-4-10-31(15-17)24(34)8-11-32-12-9-28-30-32;1-14-5-7-15(8-6-14)11-10(16-2)9(12)3-4-13-11/h2-3,5-7,9,12-14,16,29H,4,8,10-11,15H2,1H3;3-4H,5-8H2,1-2H3
InChIKeyNNWGXYBEACWDMX-UHFFFAOYSA-N
MW715.23 g/mol
LogP5.59
Rot. Bonds9

About 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde

1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde (PubChem CID 177169959) has the molecular formula C37H40ClFN8O4 and a molecular weight of 715.23 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde
PubChem CID177169959
Molecular FormulaC37H40ClFN8O4
Molecular Weight715.23 g/mol
Exact Mass714.28
IUPAC Name1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde
SMILESCOc1c(Cl)ccnc1N1CCN(C)CC1.COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C=O)cc12
InChIInChI=1S/C26H24FN5O3.C11H16ClN3O/c1-35-23-7-3-2-6-19(23)21-14-20(25(27)26-22(21)13-18(16-33)29-26)17-5-4-10-31(15-17)24(34)8-11-32-12-9-28-30-32;1-14-5-7-15(8-6-14)11-10(16-2)9(12)3-4-13-11/h2-3,5-7,9,12-14,16,29H,4,8,10-11,15H2,1H3;3-4H,5-8H2,1-2H3
InChIKeyNNWGXYBEACWDMX-UHFFFAOYSA-N
XLogP5.59
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.23
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde?
The IUPAC name of 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde (CID 177169959) is 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde?
The canonical SMILES for 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde is COc1c(Cl)ccnc1N1CCN(C)CC1.COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C=O)cc12.
What is the InChIKey of 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde?
The InChIKey is NNWGXYBEACWDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3.C11H16ClN3O/c1-35-23-7-3-2-6-19(23)21-14-20(25(27)26-22(21)13-18(16-33)29-26)17-5-4-10-31(15-17)24(34)8-11-32-12-9-28-30-32;1-14-5-7-15(8-6-14)11-10(16-2)9(12)3-4-13-11/h2-3,5-7,9,12-14,16,29H,4,8,10-11,15H2,1H3;3-4H,5-8H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde?
1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde has a molecular weight of 715.23 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine;7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbaldehyde is sourced from PubChem (CID 177169959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).