3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C41H43ClN6O2 — CID 118407071

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NCc3ccc(N4CCc5ccccc5C4)nc3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C41H43ClN6O2/c1-25-20-32(21-26(2)38(25)42)50-19-9-14-34-33-12-8-13-35(37-27(3)46-47(5)28(37)4)39(33)45-40(34)41(49)44-23-29-15-16-36(43-22-29)48-18-17-30-10-6-7-11-31(30)24-48/h6-8,10-13,15-16,20-22,45H,9,14,17-19,23-24H2,1-5H3,(H,44,49)
InChIKeyGHGXZFIFOOPBGC-UHFFFAOYSA-N
MW687.29 g/mol
LogP8.35
Rot. Bonds10

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 118407071) has the molecular formula C41H43ClN6O2 and a molecular weight of 687.29 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID118407071
Molecular FormulaC41H43ClN6O2
Molecular Weight687.29 g/mol
Exact Mass686.31
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NCc3ccc(N4CCc5ccccc5C4)nc3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C41H43ClN6O2/c1-25-20-32(21-26(2)38(25)42)50-19-9-14-34-33-12-8-13-35(37-27(3)46-47(5)28(37)4)39(33)45-40(34)41(49)44-23-29-15-16-36(43-22-29)48-18-17-30-10-6-7-11-31(30)24-48/h6-8,10-13,15-16,20-22,45H,9,14,17-19,23-24H2,1-5H3,(H,44,49)
InChIKeyGHGXZFIFOOPBGC-UHFFFAOYSA-N
XLogP8.35
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.29
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 118407071) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NCc3ccc(N4CCc5ccccc5C4)nc3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is GHGXZFIFOOPBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClN6O2/c1-25-20-32(21-26(2)38(25)42)50-19-9-14-34-33-12-8-13-35(37-27(3)46-47(5)28(37)4)39(33)45-40(34)41(49)44-23-29-15-16-36(43-22-29)48-18-17-30-10-6-7-11-31(30)24-48/h6-8,10-13,15-16,20-22,45H,9,14,17-19,23-24H2,1-5H3,(H,44,49).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 687.29 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 118407071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).