[7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate

C22H31N5O4 — CID 68573542

IUPAC[7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate
SMILESCN(C)[C@@H]1CCN(C(=O)N2CCN(Cc3cccc4cc(OC(=O)O)n(C)c34)CC2)C1
InChIInChI=1S/C22H31N5O4/c1-23(2)18-7-8-27(15-18)21(28)26-11-9-25(10-12-26)14-17-6-4-5-16-13-19(31-22(29)30)24(3)20(16)17/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyZIBVKORHPUPITE-GOSISDBHSA-N
MW429.52 g/mol
LogP2.11
Rot. Bonds4

About [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate

[7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate (PubChem CID 68573542) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate
PubChem CID68573542
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name[7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate
SMILESCN(C)[C@@H]1CCN(C(=O)N2CCN(Cc3cccc4cc(OC(=O)O)n(C)c34)CC2)C1
InChIInChI=1S/C22H31N5O4/c1-23(2)18-7-8-27(15-18)21(28)26-11-9-25(10-12-26)14-17-6-4-5-16-13-19(31-22(29)30)24(3)20(16)17/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyZIBVKORHPUPITE-GOSISDBHSA-N
XLogP2.11
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate with MolForge

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Related Compounds

1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid
CID 68535416
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate
CID 87142181
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 165422363
ethyl 4-[[1-methyl-2-[[(E)-5-methylhex-2-en-2-yl]carbamoyl]indol-7-yl]methyl]piperazine-1-carboxylate
CID 143195677
morpholin-4-yl-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 31695814
2-[cyclopropyl(methyl)amino]-1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 86905781
1-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9397930
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 165417324
[4-[(1-methylindol-7-yl)methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 141338525
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305

Frequently Asked Questions

What is the IUPAC name of [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate?
The IUPAC name of [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate (CID 68573542) is [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate is CN(C)[C@@H]1CCN(C(=O)N2CCN(Cc3cccc4cc(OC(=O)O)n(C)c34)CC2)C1.
What is the InChIKey of [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate?
The InChIKey is ZIBVKORHPUPITE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-23(2)18-7-8-27(15-18)21(28)26-11-9-25(10-12-26)14-17-6-4-5-16-13-19(31-22(29)30)24(3)20(16)17/h4-6,13,18H,7-12,14-15H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate?
[7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate has a molecular weight of 429.52 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate is sourced from PubChem (CID 68573542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).