methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate

C30H34N4O3 — CID 70126024

IUPACmethyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(-c1cncc(-c3cccc(OC)c3)c1)cn2CCCN1CCN(C)CC1
InChIInChI=1S/C30H34N4O3/c1-32-13-15-33(16-14-32)11-6-12-34-21-27(29-26(30(35)37-3)9-5-10-28(29)34)24-17-23(19-31-20-24)22-7-4-8-25(18-22)36-2/h4-5,7-10,17-21H,6,11-16H2,1-3H3
InChIKeyFEVQFIXGQRANSJ-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.80
Rot. Bonds8

About methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate

methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate (PubChem CID 70126024) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate
PubChem CID70126024
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Namemethyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(-c1cncc(-c3cccc(OC)c3)c1)cn2CCCN1CCN(C)CC1
InChIInChI=1S/C30H34N4O3/c1-32-13-15-33(16-14-32)11-6-12-34-21-27(29-26(30(35)37-3)9-5-10-28(29)34)24-17-23(19-31-20-24)22-7-4-8-25(18-22)36-2/h4-5,7-10,17-21H,6,11-16H2,1-3H3
InChIKeyFEVQFIXGQRANSJ-UHFFFAOYSA-N
XLogP4.80
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate?
The IUPAC name of methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate (CID 70126024) is methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate.
What is the SMILES notation for methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate?
The canonical SMILES for methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(-c1cncc(-c3cccc(OC)c3)c1)cn2CCCN1CCN(C)CC1.
What is the InChIKey of methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate?
The InChIKey is FEVQFIXGQRANSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-32-13-15-33(16-14-32)11-6-12-34-21-27(29-26(30(35)37-3)9-5-10-28(29)34)24-17-23(19-31-20-24)22-7-4-8-25(18-22)36-2/h4-5,7-10,17-21H,6,11-16H2,1-3H3.
What are the key properties of methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate?
methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-methoxyphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-4-carboxylate is sourced from PubChem (CID 70126024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).