5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole

C27H33N3O2 — CID 166460836

IUPAC5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole
SMILESC=CCN1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=C)OC)cc2)C1
InChIInChI=1S/C27H33N3O2/c1-6-13-29-14-15-30(25(18-29)22-9-7-21(8-10-22)20(3)31-4)17-24-23-11-12-28-27(23)19(2)16-26(24)32-5/h6-12,16,25,28H,1,3,13-15,17-18H2,2,4-5H3
InChIKeyTWOKFJXBWJZVGP-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.15
Rot. Bonds8

About 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole

5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole (PubChem CID 166460836) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole.

Molecular Properties

Compound Name5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole
PubChem CID166460836
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole
SMILESC=CCN1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=C)OC)cc2)C1
InChIInChI=1S/C27H33N3O2/c1-6-13-29-14-15-30(25(18-29)22-9-7-21(8-10-22)20(3)31-4)17-24-23-11-12-28-27(23)19(2)16-26(24)32-5/h6-12,16,25,28H,1,3,13-15,17-18H2,2,4-5H3
InChIKeyTWOKFJXBWJZVGP-UHFFFAOYSA-N
XLogP5.15
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
CID 166460849
[4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium
CID 174347382
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid
CID 171840789
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
CID 174348461
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole?
The IUPAC name of 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole (CID 166460836) is 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole.
What is the SMILES notation for 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole?
The canonical SMILES for 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole is C=CCN1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=C)OC)cc2)C1.
What is the InChIKey of 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole?
The InChIKey is TWOKFJXBWJZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-6-13-29-14-15-30(25(18-29)22-9-7-21(8-10-22)20(3)31-4)17-24-23-11-12-28-27(23)19(2)16-26(24)32-5/h6-12,16,25,28H,1,3,13-15,17-18H2,2,4-5H3.
What are the key properties of 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole?
5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole has a molecular weight of 431.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole is sourced from PubChem (CID 166460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).