3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide

C43H43BrN4O10S — CID 158756117

IUPAC3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide
SMILESCCOC(=O)C1CCC2=C(C1)c1cc(Br)cc(C(=O)O)c1C2.Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1cc(C(=O)N3CCOCC3)ccc1n2S(=O)(=O)C1CC1
InChIInChI=1S/C26H26N4O6S.C17H17BrO4/c1-14-23(15(2)36-28-14)17-12-20-19-11-16(26(32)29-7-9-35-10-8-29)3-6-22(19)30(37(33,34)18-4-5-18)24(20)21(13-17)25(27)31;1-2-22-17(21)10-4-3-9-5-13-14(12(9)6-10)7-11(18)8-15(13)16(19)20/h3,6,11-13,18H,4-5,7-10H2,1-2H3,(H2,27,31);7-8,10H,2-6H2,1H3,(H,19,20)
InChIKeyIOCGNAZDYVKSIX-UHFFFAOYSA-N
MW887.81 g/mol
LogP6.80
Rot. Bonds8

About 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide

3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide (PubChem CID 158756117) has the molecular formula C43H43BrN4O10S and a molecular weight of 887.81 g/mol. Its IUPAC name is 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide.

Molecular Properties

Compound Name3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide
PubChem CID158756117
Molecular FormulaC43H43BrN4O10S
Molecular Weight887.81 g/mol
Exact Mass886.19
IUPAC Name3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide
SMILESCCOC(=O)C1CCC2=C(C1)c1cc(Br)cc(C(=O)O)c1C2.Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1cc(C(=O)N3CCOCC3)ccc1n2S(=O)(=O)C1CC1
InChIInChI=1S/C26H26N4O6S.C17H17BrO4/c1-14-23(15(2)36-28-14)17-12-20-19-11-16(26(32)29-7-9-35-10-8-29)3-6-22(19)30(37(33,34)18-4-5-18)24(20)21(13-17)25(27)31;1-2-22-17(21)10-4-3-9-5-13-14(12(9)6-10)7-11(18)8-15(13)16(19)20/h3,6,11-13,18H,4-5,7-10H2,1-2H3,(H2,27,31);7-8,10H,2-6H2,1H3,(H,19,20)
InChIKeyIOCGNAZDYVKSIX-UHFFFAOYSA-N
XLogP6.80
TPSA201.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.81
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide?
The IUPAC name of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide (CID 158756117) is 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide.
What is the SMILES notation for 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide?
The canonical SMILES for 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide is CCOC(=O)C1CCC2=C(C1)c1cc(Br)cc(C(=O)O)c1C2.Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1cc(C(=O)N3CCOCC3)ccc1n2S(=O)(=O)C1CC1.
What is the InChIKey of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide?
The InChIKey is IOCGNAZDYVKSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S.C17H17BrO4/c1-14-23(15(2)36-28-14)17-12-20-19-11-16(26(32)29-7-9-35-10-8-29)3-6-22(19)30(37(33,34)18-4-5-18)24(20)21(13-17)25(27)31;1-2-22-17(21)10-4-3-9-5-13-14(12(9)6-10)7-11(18)8-15(13)16(19)20/h3,6,11-13,18H,4-5,7-10H2,1-2H3,(H2,27,31);7-8,10H,2-6H2,1H3,(H,19,20).
What are the key properties of 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide?
3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide has a molecular weight of 887.81 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-ethoxycarbonyl-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid;9-cyclopropylsulfonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(morpholine-4-carbonyl)carbazole-1-carboxamide is sourced from PubChem (CID 158756117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).