[4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium

C25H30N3O2S+ — CID 174347382

IUPAC[4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC2CC2)C[C@H]1c1ccc([S+]=O)cc1
InChIInChI=1S/C25H30N3O2S/c1-17-13-24(30-2)22(21-9-10-26-25(17)21)15-28-12-11-27(14-18-3-4-18)16-23(28)19-5-7-20(31-29)8-6-19/h5-10,13,18,23,26H,3-4,11-12,14-16H2,1-2H3/q+1/t23-/m0/s1
InChIKeyWQIGTXMRGBGIRN-QHCPKHFHSA-N
MW436.60 g/mol
LogP4.54
Rot. Bonds7

About [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium

[4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium (PubChem CID 174347382) has the molecular formula C25H30N3O2S+ and a molecular weight of 436.60 g/mol. Its IUPAC name is [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium.

Molecular Properties

Compound Name[4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium
PubChem CID174347382
Molecular FormulaC25H30N3O2S+
Molecular Weight436.60 g/mol
Exact Mass436.21
IUPAC Name[4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC2CC2)C[C@H]1c1ccc([S+]=O)cc1
InChIInChI=1S/C25H30N3O2S/c1-17-13-24(30-2)22(21-9-10-26-25(17)21)15-28-12-11-27(14-18-3-4-18)16-23(28)19-5-7-20(31-29)8-6-19/h5-10,13,18,23,26H,3-4,11-12,14-16H2,1-2H3/q+1/t23-/m0/s1
InChIKeyWQIGTXMRGBGIRN-QHCPKHFHSA-N
XLogP4.54
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole
CID 166460836
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
ethane;2-fluoro-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperazin-2-yl]benzoic acid
CID 171840457
dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
CID 166460849
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
CID 171840454
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 171840786
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
2-amino-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
CID 175622748
imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 138595821
[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methylphosphinic acid
CID 158525142

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium?
The IUPAC name of [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium (CID 174347382) is [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium.
What is the SMILES notation for [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium?
The canonical SMILES for [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium is COc1cc(C)c2[nH]ccc2c1CN1CCN(CC2CC2)C[C@H]1c1ccc([S+]=O)cc1.
What is the InChIKey of [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium?
The InChIKey is WQIGTXMRGBGIRN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N3O2S/c1-17-13-24(30-2)22(21-9-10-26-25(17)21)15-28-12-11-27(14-18-3-4-18)16-23(28)19-5-7-20(31-29)8-6-19/h5-10,13,18,23,26H,3-4,11-12,14-16H2,1-2H3/q+1/t23-/m0/s1.
What are the key properties of [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium?
[4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium has a molecular weight of 436.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-4-(cyclopropylmethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]phenyl]-oxosulfanium is sourced from PubChem (CID 174347382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).