2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole

C39H45N3O2S — CID 134230262

IUPAC2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(C4CCN(Cc5ccc(-c6ccccc6)s5)CC4)CC3)cc12
InChIInChI=1S/C39H45N3O2S/c1-4-33-34-24-29(10-13-35(34)40-39(33)30-11-14-36(43-2)37(25-30)44-3)27-16-22-42(23-17-27)31-18-20-41(21-19-31)26-32-12-15-38(45-32)28-8-6-5-7-9-28/h5-15,24-25,27,31,40H,4,16-23,26H2,1-3H3
InChIKeyLEENSISGXXSKKB-UHFFFAOYSA-N
MW619.88 g/mol
LogP8.99
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole

2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole (PubChem CID 134230262) has the molecular formula C39H45N3O2S and a molecular weight of 619.88 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole
PubChem CID134230262
Molecular FormulaC39H45N3O2S
Molecular Weight619.88 g/mol
Exact Mass619.32
IUPAC Name2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(C4CCN(Cc5ccc(-c6ccccc6)s5)CC4)CC3)cc12
InChIInChI=1S/C39H45N3O2S/c1-4-33-34-24-29(10-13-35(34)40-39(33)30-11-14-36(43-2)37(25-30)44-3)27-16-22-42(23-17-27)31-18-20-41(21-19-31)26-32-12-15-38(45-32)28-8-6-5-7-9-28/h5-15,24-25,27,31,40H,4,16-23,26H2,1-3H3
InChIKeyLEENSISGXXSKKB-UHFFFAOYSA-N
XLogP8.99
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole (CID 134230262) is 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(C4CCN(Cc5ccc(-c6ccccc6)s5)CC4)CC3)cc12.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole?
The InChIKey is LEENSISGXXSKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O2S/c1-4-33-34-24-29(10-13-35(34)40-39(33)30-11-14-36(43-2)37(25-30)44-3)27-16-22-42(23-17-27)31-18-20-41(21-19-31)26-32-12-15-38(45-32)28-8-6-5-7-9-28/h5-15,24-25,27,31,40H,4,16-23,26H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole?
2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole has a molecular weight of 619.88 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134230262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).