lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride

C44H56AlLiN6O2 — CID 157308060

IUPAClithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.CN1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.[AlH3].[H-].[Li+]
InChIInChI=1S/C24H29N3O2.C20H23N3.Al.Li.4H/c1-24(2,3)29-23(28)26-13-14-27(20-9-10-22-19(16-20)11-12-25-22)21(17-26)15-18-7-5-4-6-8-18;1-22-11-12-23(18-7-8-20-17(14-18)9-10-21-20)19(15-22)13-16-5-3-2-4-6-16;;;;;;/h4-12,16,21,25H,13-15,17H2,1-3H3;2-10,14,19,21H,11-13,15H2,1H3;;;;;;/q;;;+1;;;;-1
InChIKeyURWBICZADOJCNN-UHFFFAOYSA-N
MW734.90 g/mol
LogP4.30
Rot. Bonds6

About lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride

lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride (PubChem CID 157308060) has the molecular formula C44H56AlLiN6O2 and a molecular weight of 734.90 g/mol. Its IUPAC name is lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride.

Molecular Properties

Compound Namelithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride
PubChem CID157308060
Molecular FormulaC44H56AlLiN6O2
Molecular Weight734.90 g/mol
Exact Mass734.44
IUPAC Namelithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.CN1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.[AlH3].[H-].[Li+]
InChIInChI=1S/C24H29N3O2.C20H23N3.Al.Li.4H/c1-24(2,3)29-23(28)26-13-14-27(20-9-10-22-19(16-20)11-12-25-22)21(17-26)15-18-7-5-4-6-8-18;1-22-11-12-23(18-7-8-20-17(14-18)9-10-21-20)19(15-22)13-16-5-3-2-4-6-16;;;;;;/h4-12,16,21,25H,13-15,17H2,1-3H3;2-10,14,19,21H,11-13,15H2,1H3;;;;;;/q;;;+1;;;;-1
InChIKeyURWBICZADOJCNN-UHFFFAOYSA-N
XLogP4.30
TPSA70.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N1,N8-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)octanediamide
CID 24881202
N1,N10-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)decanediamide
CID 24881203
N1,N14-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tetradecanediamide
CID 24881204
N1,N16-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)hexadecanediamide
CID 24881264
N1,N5-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)glutaramide
CID 24881689
N1,N11-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)undecanediamide
CID 24881752
N1,N13-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tridecanediamide
CID 24881753
N1,N15-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)pentadecanediamide
CID 24881754
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001490
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001491
3-benzhydryl-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10390570
N1,N3-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)malonamide
CID 24881201

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride?
The IUPAC name of lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride (CID 157308060) is lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride.
What is the SMILES notation for lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride?
The canonical SMILES for lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.CN1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride?
The InChIKey is URWBICZADOJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.C20H23N3.Al.Li.4H/c1-24(2,3)29-23(28)26-13-14-27(20-9-10-22-19(16-20)11-12-25-22)21(17-26)15-18-7-5-4-6-8-18;1-22-11-12-23(18-7-8-20-17(14-18)9-10-21-20)19(15-22)13-16-5-3-2-4-6-16;;;;;;/h4-12,16,21,25H,13-15,17H2,1-3H3;2-10,14,19,21H,11-13,15H2,1H3;;;;;;/q;;;+1;;;;-1.
What are the key properties of lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride?
lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride has a molecular weight of 734.90 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;5-(2-benzyl-4-methylpiperazin-1-yl)-1H-indole;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate;hydride is sourced from PubChem (CID 157308060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).