tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C41H59NO3Sn — CID 59837546

IUPACtert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C29H32NO3.3C4H9.Sn/c1-29(2,3)33-28(31)21-12-14-24-25(18-21)30-16-8-11-20-17-22(32-4)13-15-23(20)27(30)26(24)19-9-6-5-7-10-19;3*1-3-4-2;/h11-15,17-19H,5-7,9-10,16H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyLIGGQXWCTCIGLL-UHFFFAOYSA-N
MW732.64 g/mol
LogP12.11
Rot. Bonds13

About tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 59837546) has the molecular formula C41H59NO3Sn and a molecular weight of 732.64 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID59837546
Molecular FormulaC41H59NO3Sn
Molecular Weight732.64 g/mol
Exact Mass733.35
IUPAC Nametert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C29H32NO3.3C4H9.Sn/c1-29(2,3)33-28(31)21-12-14-24-25(18-21)30-16-8-11-20-17-22(32-4)13-15-23(20)27(30)26(24)19-9-6-5-7-10-19;3*1-3-4-2;/h11-15,17-19H,5-7,9-10,16H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyLIGGQXWCTCIGLL-UHFFFAOYSA-N
XLogP12.11
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.64
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Related Compounds

10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
methyl 5-[13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-oxazole-4-carboxylate
CID 25211328
tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133884
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 160939923
tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58244870
tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 91186410
tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide
CID 143770696
sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide
CID 161138269
13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 143923203
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58244779
tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 25189838
(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid
CID 130394965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 59837546) is tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is CCCC[Sn](CCCC)(CCCC)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.
What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is LIGGQXWCTCIGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO3.3C4H9.Sn/c1-29(2,3)33-28(31)21-12-14-24-25(18-21)30-16-8-11-20-17-22(32-4)13-15-23(20)27(30)26(24)19-9-6-5-7-10-19;3*1-3-4-2;/h11-15,17-19H,5-7,9-10,16H2,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 732.64 g/mol, XLogP of 12.11, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 59837546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).