tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate

C29H48N2O4Sn — CID 134959041

IUPACtert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1c(CCNC=O)c2ccc(OC)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21N2O4.3C4H9.Sn/c1-17(2,3)23-16(21)19-10-12(7-8-18-11-20)14-6-5-13(22-4)9-15(14)19;3*1-3-4-2;/h5-6,9,11H,7-8H2,1-4H3,(H,18,20);3*1,3-4H2,2H3;
InChIKeyWKEVCGHRFTZPHH-UHFFFAOYSA-N
MW607.42 g/mol
LogP6.78
Rot. Bonds15

About tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate

tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate (PubChem CID 134959041) has the molecular formula C29H48N2O4Sn and a molecular weight of 607.42 g/mol. Its IUPAC name is tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate
PubChem CID134959041
Molecular FormulaC29H48N2O4Sn
Molecular Weight607.42 g/mol
Exact Mass608.26
IUPAC Nametert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1c(CCNC=O)c2ccc(OC)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21N2O4.3C4H9.Sn/c1-17(2,3)23-16(21)19-10-12(7-8-18-11-20)14-6-5-13(22-4)9-15(14)19;3*1-3-4-2;/h5-6,9,11H,7-8H2,1-4H3,(H,18,20);3*1,3-4H2,2H3;
InChIKeyWKEVCGHRFTZPHH-UHFFFAOYSA-N
XLogP6.78
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.42
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate
CID 10896693
9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
CID 135017492
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate
CID 158397860
tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate
CID 102142630
tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59837546
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
2,4-dimethoxy-N-pentylaniline
CID 28570496
N-[3-[[2-(1-formyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]propyl]propanamide
CID 70877312
tributyl-(4-methoxyphenyl)stannane
CID 2762547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate (CID 134959041) is tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate is CCCC[Sn](CCCC)(CCCC)c1c(CCNC=O)c2ccc(OC)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate?
The InChIKey is WKEVCGHRFTZPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O4.3C4H9.Sn/c1-17(2,3)23-16(21)19-10-12(7-8-18-11-20)14-6-5-13(22-4)9-15(14)19;3*1-3-4-2;/h5-6,9,11H,7-8H2,1-4H3,(H,18,20);3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate?
tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate has a molecular weight of 607.42 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate is sourced from PubChem (CID 134959041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).