6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate

C46H46BrN5O7 — CID 159642357

IUPAC6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1ccc(CC(=O)OC(C)(C)C)cc1n2CC1CC1.NC(=O)c1cc(Br)cc2c3ccc(C(=O)O)cc3n(CC3CC3)c12
InChIInChI=1S/C28H31N3O4.C18H15BrN2O3/c1-15-25(16(2)35-30-15)19-12-21-20-9-8-18(11-24(32)34-28(3,4)5)10-23(20)31(14-17-6-7-17)26(21)22(13-19)27(29)33;19-11-6-13-12-4-3-10(18(23)24)5-15(12)21(8-9-1-2-9)16(13)14(7-11)17(20)22/h8-10,12-13,17H,6-7,11,14H2,1-5H3,(H2,29,33);3-7,9H,1-2,8H2,(H2,20,22)(H,23,24)
InChIKeyMQNCKPDJNWXZME-UHFFFAOYSA-N
MW860.81 g/mol
LogP9.22
Rot. Bonds10

About 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate

6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate (PubChem CID 159642357) has the molecular formula C46H46BrN5O7 and a molecular weight of 860.81 g/mol. Its IUPAC name is 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate.

Molecular Properties

Compound Name6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate
PubChem CID159642357
Molecular FormulaC46H46BrN5O7
Molecular Weight860.81 g/mol
Exact Mass859.26
IUPAC Name6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1ccc(CC(=O)OC(C)(C)C)cc1n2CC1CC1.NC(=O)c1cc(Br)cc2c3ccc(C(=O)O)cc3n(CC3CC3)c12
InChIInChI=1S/C28H31N3O4.C18H15BrN2O3/c1-15-25(16(2)35-30-15)19-12-21-20-9-8-18(11-24(32)34-28(3,4)5)10-23(20)31(14-17-6-7-17)26(21)22(13-19)27(29)33;19-11-6-13-12-4-3-10(18(23)24)5-15(12)21(8-9-1-2-9)16(13)14(7-11)17(20)22/h8-10,12-13,17H,6-7,11,14H2,1-5H3,(H2,29,33);3-7,9H,1-2,8H2,(H2,20,22)(H,23,24)
InChIKeyMQNCKPDJNWXZME-UHFFFAOYSA-N
XLogP9.22
TPSA185.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.81
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate?
The IUPAC name of 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate (CID 159642357) is 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate.
What is the SMILES notation for 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate?
The canonical SMILES for 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate is Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1ccc(CC(=O)OC(C)(C)C)cc1n2CC1CC1.NC(=O)c1cc(Br)cc2c3ccc(C(=O)O)cc3n(CC3CC3)c12.
What is the InChIKey of 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate?
The InChIKey is MQNCKPDJNWXZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.C18H15BrN2O3/c1-15-25(16(2)35-30-15)19-12-21-20-9-8-18(11-24(32)34-28(3,4)5)10-23(20)31(14-17-6-7-17)26(21)22(13-19)27(29)33;19-11-6-13-12-4-3-10(18(23)24)5-15(12)21(8-9-1-2-9)16(13)14(7-11)17(20)22/h8-10,12-13,17H,6-7,11,14H2,1-5H3,(H2,29,33);3-7,9H,1-2,8H2,(H2,20,22)(H,23,24).
What are the key properties of 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate?
6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate has a molecular weight of 860.81 g/mol, XLogP of 9.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate is sourced from PubChem (CID 159642357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).