tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole

C31H40N4O5 — CID 146318920

IUPACtert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)n(C)c2c1.COc1ccc2ccn(C)c2c1
InChIInChI=1S/C21H29N3O4.C10H11NO/c1-14-13-23(20(26)28-21(2,3)4)9-10-24(14)19(25)18-11-15-7-8-16(27-6)12-17(15)22(18)5;1-11-6-5-8-3-4-9(12-2)7-10(8)11/h7-8,11-12,14H,9-10,13H2,1-6H3;3-7H,1-2H3/t14-;/m0./s1
InChIKeyLRGHTYGLRHYRAK-UQKRIMTDSA-N
MW548.68 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole

tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole (PubChem CID 146318920) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole.

Molecular Properties

Compound Nametert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole
PubChem CID146318920
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC Nametert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)n(C)c2c1.COc1ccc2ccn(C)c2c1
InChIInChI=1S/C21H29N3O4.C10H11NO/c1-14-13-23(20(26)28-21(2,3)4)9-10-24(14)19(25)18-11-15-7-8-16(27-6)12-17(15)22(18)5;1-11-6-5-8-3-4-9(12-2)7-10(8)11/h7-8,11-12,14H,9-10,13H2,1-6H3;3-7H,1-2H3/t14-;/m0./s1
InChIKeyLRGHTYGLRHYRAK-UQKRIMTDSA-N
XLogP5.46
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
CID 146318904
tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 175103893
tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 150050180
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
[1-cyclohexyl-2-[(2S)-4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl] carbamate
CID 146318948
(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 158272104
(4-ethylpiperazin-1-yl)-(6-methoxy-1-methylindol-2-yl)methanone
CID 110849904
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
CID 171663032
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate
CID 70976717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole?
The IUPAC name of tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole (CID 146318920) is tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole.
What is the SMILES notation for tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole?
The canonical SMILES for tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole is COc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)n(C)c2c1.COc1ccc2ccn(C)c2c1.
What is the InChIKey of tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole?
The InChIKey is LRGHTYGLRHYRAK-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H29N3O4.C10H11NO/c1-14-13-23(20(26)28-21(2,3)4)9-10-24(14)19(25)18-11-15-7-8-16(27-6)12-17(15)22(18)5;1-11-6-5-8-3-4-9(12-2)7-10(8)11/h7-8,11-12,14H,9-10,13H2,1-6H3;3-7H,1-2H3/t14-;/m0./s1.
What are the key properties of tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole?
tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole has a molecular weight of 548.68 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole is sourced from PubChem (CID 146318920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).