(3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione

C20H25N3O3 — CID 118734978

IUPAC(3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C(OC)[C@@H]1NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C20H25N3O3/c1-6-20(3,4)17-14(12-9-7-8-10-13(12)22-17)16(26-5)15-19(25)21-11(2)18(24)23-15/h6-11,15-16,22H,1H2,2-5H3,(H,21,25)(H,23,24)/t11-,15-,16?/m0/s1
InChIKeyIYOQFKGLWNJULG-QUJPKXGGSA-N
MW355.44 g/mol
LogP2.32
Rot. Bonds5

About (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione

(3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione (PubChem CID 118734978) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
PubChem CID118734978
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C(OC)[C@@H]1NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C20H25N3O3/c1-6-20(3,4)17-14(12-9-7-8-10-13(12)22-17)16(26-5)15-19(25)21-11(2)18(24)23-15/h6-11,15-16,22H,1H2,2-5H3,(H,21,25)(H,23,24)/t11-,15-,16?/m0/s1
InChIKeyIYOQFKGLWNJULG-QUJPKXGGSA-N
XLogP2.32
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(12R)-12-ethyl-17-(methoxymethyl)-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one
CID 25227568
(8S)-2-ethyl-5-[(2-methylpropan-2-yl)oxymethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 397165
(8S)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 397178
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CID 10575070
methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 10769565
methyl (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
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(8S)-5-[(2-methylpropan-2-yl)oxymethyl]-2-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44338330
(8S)-5-[(2-methylpropan-2-yl)oxymethyl]-2-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44338369
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(3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide
CID 118722033

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione (CID 118734978) is (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione is C=CC(C)(C)c1[nH]c2ccccc2c1C(OC)[C@@H]1NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
The InChIKey is IYOQFKGLWNJULG-QUJPKXGGSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-6-20(3,4)17-14(12-9-7-8-10-13(12)22-17)16(26-5)15-19(25)21-11(2)18(24)23-15/h6-11,15-16,22H,1H2,2-5H3,(H,21,25)(H,23,24)/t11-,15-,16?/m0/s1.
What are the key properties of (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
(3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione has a molecular weight of 355.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[methoxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 118734978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).