tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane

C57H112N6O8P46S2 — CID 158128415

IUPACtert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ccccc3c2C1.Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CN(C(=O)OC(C)(C)C)CC3)cc1.Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CNCC3)cc1.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C23H26N2O4S.C18H18N2O2S.C16H20N2O2.H48P46/c1-16-9-11-17(12-10-16)30(27,28)25-20-8-6-5-7-18(20)19-15-24(14-13-21(19)25)22(26)29-23(2,3)4;1-13-6-8-14(9-7-13)23(21,22)20-17-5-3-2-4-15(17)16-12-19-11-10-18(16)20;1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h5-12H,13-15H2,1-4H3;2-9,19H,10-12H2,1H3;4-7,17H,8-10H2,1-3H3;1-24H2
InChIKeyFSLTVLLQORUEDM-UHFFFAOYSA-N
MW2498.49 g/mol
LogP37.54
Rot. Bonds25

About tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane

tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane (PubChem CID 158128415) has the molecular formula C57H112N6O8P46S2 and a molecular weight of 2498.49 g/mol. Its IUPAC name is tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane.

Molecular Properties

Compound Nametert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane
PubChem CID158128415
Molecular FormulaC57H112N6O8P46S2
Molecular Weight2498.49 g/mol
Exact Mass2497.59
IUPAC Nametert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ccccc3c2C1.Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CN(C(=O)OC(C)(C)C)CC3)cc1.Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CNCC3)cc1.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
InChIInChI=1S/C23H26N2O4S.C18H18N2O2S.C16H20N2O2.H48P46/c1-16-9-11-17(12-10-16)30(27,28)25-20-8-6-5-7-18(20)19-15-24(14-13-21(19)25)22(26)29-23(2,3)4;1-13-6-8-14(9-7-13)23(21,22)20-17-5-3-2-4-15(17)16-12-19-11-10-18(16)20;1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h5-12H,13-15H2,1-4H3;2-9,19H,10-12H2,1H3;4-7,17H,8-10H2,1-3H3;1-24H2
InChIKeyFSLTVLLQORUEDM-UHFFFAOYSA-N
XLogP37.54
TPSA165.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002498.49
LogP ≤ 537.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane?
The IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane (CID 158128415) is tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane.
What is the SMILES notation for tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane?
The canonical SMILES for tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane is CC(C)(C)OC(=O)N1CCc2[nH]c3ccccc3c2C1.Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CN(C(=O)OC(C)(C)C)CC3)cc1.Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CNCC3)cc1.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.
What is the InChIKey of tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane?
The InChIKey is FSLTVLLQORUEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S.C18H18N2O2S.C16H20N2O2.H48P46/c1-16-9-11-17(12-10-16)30(27,28)25-20-8-6-5-7-18(20)19-15-24(14-13-21(19)25)22(26)29-23(2,3)4;1-13-6-8-14(9-7-13)23(21,22)20-17-5-3-2-4-15(17)16-12-19-11-10-18(16)20;1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14;1-25(2)37(26(3)4)43(38(27(5)6)28(7)8)46(44(39(29(9)10)30(11)12)40(31(13)14)32(15)16)45(41(33(17)18)34(19)20)42(35(21)22)36(23)24/h5-12H,13-15H2,1-4H3;2-9,19H,10-12H2,1H3;4-7,17H,8-10H2,1-3H3;1-24H2.
What are the key properties of tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane?
tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane has a molecular weight of 2498.49 g/mol, XLogP of 37.54, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate;5-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indole;tris[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphane is sourced from PubChem (CID 158128415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).