6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

C37H42Cl2N6O4 — CID 145364046

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)O)nc2)CC1.Cc1cc(OCCCc2c(C=O)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C26H27Cl2N3O2.C11H15N3O2/c1-14-11-18(12-15(2)25(14)28)33-10-6-7-19-20-8-9-21(27)24(26(20)29-22(19)13-32)23-16(3)30-31(5)17(23)4;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h8-9,11-13,29H,6-7,10H2,1-5H3;2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyPEIIKRFWFKYRKW-UHFFFAOYSA-N
MW705.69 g/mol
LogP7.46
Rot. Bonds9

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid (PubChem CID 145364046) has the molecular formula C37H42Cl2N6O4 and a molecular weight of 705.69 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
PubChem CID145364046
Molecular FormulaC37H42Cl2N6O4
Molecular Weight705.69 g/mol
Exact Mass704.26
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)O)nc2)CC1.Cc1cc(OCCCc2c(C=O)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C26H27Cl2N3O2.C11H15N3O2/c1-14-11-18(12-15(2)25(14)28)33-10-6-7-19-20-8-9-21(27)24(26(20)29-22(19)13-32)23-16(3)30-31(5)17(23)4;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h8-9,11-13,29H,6-7,10H2,1-5H3;2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyPEIIKRFWFKYRKW-UHFFFAOYSA-N
XLogP7.46
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 118394864
5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-2-methylpyridine-3-carboxylic acid
CID 118395085
2-[3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoacetic acid
CID 118394720
3-bromo-5-[[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]methyl]benzoic acid
CID 118394887
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxamide
CID 150878058
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
CID 144935090
methyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152696
3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 159916088
5-[4-[6-chloro-3-[4-(4-chloro-3,5-dimethylphenyl)butyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 137376236
methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate
CID 118394947
4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]benzoic acid
CID 163604726
ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indole-2-carboxylate
CID 118394632

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid (CID 145364046) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid is CN1CCN(c2ccc(C(=O)O)nc2)CC1.Cc1cc(OCCCc2c(C=O)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?
The InChIKey is PEIIKRFWFKYRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2.C11H15N3O2/c1-14-11-18(12-15(2)25(14)28)33-10-6-7-19-20-8-9-21(27)24(26(20)29-22(19)13-32)23-16(3)30-31(5)17(23)4;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h8-9,11-13,29H,6-7,10H2,1-5H3;2-3,8H,4-7H2,1H3,(H,15,16).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid has a molecular weight of 705.69 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbaldehyde;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145364046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).