tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid

C45H57Cl4N5O7 — CID 158865372

IUPACtert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCCC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)CC1.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C22H27Cl2N3O3.C14H25NO2.C9H5Cl2NO2/c1-21(2,3)30-20(29)26-9-6-22(7-10-26)5-4-8-27(22)19(28)18-13-15-16(24)11-14(23)12-17(15)25-18;1-13(2,3)17-12(16)15-10-8-14(9-11-15)6-4-5-7-14;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h11-13,25H,4-10H2,1-3H3;4-11H2,1-3H3;1-3,12H,(H,13,14)
InChIKeyJBDXVTHDIFZVLN-UHFFFAOYSA-N
MW921.79 g/mol
LogP12.23
Rot. Bonds2

About tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid

tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 158865372) has the molecular formula C45H57Cl4N5O7 and a molecular weight of 921.79 g/mol. Its IUPAC name is tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID158865372
Molecular FormulaC45H57Cl4N5O7
Molecular Weight921.79 g/mol
Exact Mass919.30
IUPAC Nametert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCCC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)CC1.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C22H27Cl2N3O3.C14H25NO2.C9H5Cl2NO2/c1-21(2,3)30-20(29)26-9-6-22(7-10-26)5-4-8-27(22)19(28)18-13-15-16(24)11-14(23)12-17(15)25-18;1-13(2,3)17-12(16)15-10-8-14(9-11-15)6-4-5-7-14;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h11-13,25H,4-10H2,1-3H3;4-11H2,1-3H3;1-3,12H,(H,13,14)
InChIKeyJBDXVTHDIFZVLN-UHFFFAOYSA-N
XLogP12.23
TPSA148.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.79
LogP ≤ 512.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

4,6-dichloro-3-[(E)-(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
CID 10251260
tert-butyl 3-butylpiperidine-1-carboxylate;tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate;5-chloro-1H-indole-2-carboxylic acid;methane
CID 158675068
4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
CID 18392786
4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
CID 18660547
4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenylpyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
CID 18694388
4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
CID 53892046
3-[2-(4-amino-phenyl)-1-tert-butoxycarbonyl-3-oxo-pyrazolidin-4-ylidenemethyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 53927932
4,6-dichloro-3-[(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
CID 54476057
4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid
CID 67560535
CID 70295888
CID 70295888
3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 70298503
4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
CID 70305240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid (CID 158865372) is tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CCCC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCCN2C(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)CC1.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is JBDXVTHDIFZVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3.C14H25NO2.C9H5Cl2NO2/c1-21(2,3)30-20(29)26-9-6-22(7-10-26)5-4-8-27(22)19(28)18-13-15-16(24)11-14(23)12-17(15)25-18;1-13(2,3)17-12(16)15-10-8-14(9-11-15)6-4-5-7-14;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h11-13,25H,4-10H2,1-3H3;4-11H2,1-3H3;1-3,12H,(H,13,14).
What are the key properties of tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid?
tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 921.79 g/mol, XLogP of 12.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-(4,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate;4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158865372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).