3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole

C29H33N3O — CID 6990058

IUPAC3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
SMILESCOc1ccc([C@H](c2ccccc2)N2CCN(CCCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3/t29-/m0/s1
InChIKeyGLTTWGVHQURKCX-LJAQVGFWSA-N
MW439.60 g/mol
LogP5.52
Rot. Bonds8

About 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole

3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole (PubChem CID 6990058) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole.

Molecular Properties

Compound Name3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
PubChem CID6990058
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
SMILESCOc1ccc([C@H](c2ccccc2)N2CCN(CCCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3/t29-/m0/s1
InChIKeyGLTTWGVHQURKCX-LJAQVGFWSA-N
XLogP5.52
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
CID 7038412
3-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
CID 92650578
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxy-N-propylaniline
CID 122191606
3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole
CID 3253478
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
4-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113109783
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
CID 131720346
3-[3-[3-(3-methoxyphenyl)piperidin-1-yl]propyl]-1H-indole
CID 70046463
3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
CID 6989848
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole?
The IUPAC name of 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole (CID 6990058) is 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole.
What is the SMILES notation for 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole?
The canonical SMILES for 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole is COc1ccc([C@H](c2ccccc2)N2CCN(CCCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole?
The InChIKey is GLTTWGVHQURKCX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3/t29-/m0/s1.
What are the key properties of 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole?
3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole has a molecular weight of 439.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole is sourced from PubChem (CID 6990058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).