1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

C37H41N5O3 — CID 118627908

IUPAC1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(CN2CC(C)c3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H41N5O3/c1-4-26-19-25(11-14-30(26)27-15-17-40(18-16-27)36(43)28-12-13-28)22-41-21-23(2)29-7-5-8-31(35(29)41)33-9-6-10-34(39-33)42-24(3)32(20-38-42)37(44)45/h5-11,14,19-20,23,27-28H,4,12-13,15-18,21-22H2,1-3H3,(H,44,45)
InChIKeyNWALFBTUCMMLOY-UHFFFAOYSA-N
MW603.77 g/mol
LogP6.74
Rot. Bonds8

About 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 118627908) has the molecular formula C37H41N5O3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID118627908
Molecular FormulaC37H41N5O3
Molecular Weight603.77 g/mol
Exact Mass603.32
IUPAC Name1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(CN2CC(C)c3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H41N5O3/c1-4-26-19-25(11-14-30(26)27-15-17-40(18-16-27)36(43)28-12-13-28)22-41-21-23(2)29-7-5-8-31(35(29)41)33-9-6-10-34(39-33)42-24(3)32(20-38-42)37(44)45/h5-11,14,19-20,23,27-28H,4,12-13,15-18,21-22H2,1-3H3,(H,44,45)
InChIKeyNWALFBTUCMMLOY-UHFFFAOYSA-N
XLogP6.74
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

2,3-Dihydro-1-(5-methyl-1-phenylpyrazol4-yl carbonyl)-8-(4methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9955522
US10550102, Example (+)-8. b)
CID 118627916
(Rac)-MGV354
CID 118627945
US10550102, Example 43 (+)
CID 118627970
US10550102, Example (+)-46-5
CID 118627977
US10550102, Example 19a
CID 118628002
US10550102, Example 57
CID 118628050
US10550102, Example (+)-53-4
CID 118628078
US10550102, Example 11-2
CID 130199978
US10550102, Example 12
CID 130211485
US10550102, Example 13
CID 130211486
US10550102, Example (+)-53-3
CID 118627927

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (CID 118627908) is 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is CCc1cc(CN2CC(C)c3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is NWALFBTUCMMLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O3/c1-4-26-19-25(11-14-30(26)27-15-17-40(18-16-27)36(43)28-12-13-28)22-41-21-23(2)29-7-5-8-31(35(29)41)33-9-6-10-34(39-33)42-24(3)32(20-38-42)37(44)45/h5-11,14,19-20,23,27-28H,4,12-13,15-18,21-22H2,1-3H3,(H,44,45).
What are the key properties of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 603.77 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118627908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).