5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid

C33H35N3O5 — CID 66606358

IUPAC5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2C(=O)O)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(CO)C3
InChIInChI=1S/C33H35N3O5/c1-17-20(21-12-13-24(30(34)38)29-28(21)23-10-8-18(16-37)14-27(23)35-29)6-5-7-26(17)36-31(39)22-11-9-19(33(2,3)4)15-25(22)32(40)41/h5-7,9,11-13,15,18,35,37H,8,10,14,16H2,1-4H3,(H2,34,38)(H,36,39)(H,40,41)
InChIKeyOJDYKJZRTPVWMX-UHFFFAOYSA-N
MW553.66 g/mol
LogP5.59
Rot. Bonds6

About 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid

5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid (PubChem CID 66606358) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid
PubChem CID66606358
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2C(=O)O)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(CO)C3
InChIInChI=1S/C33H35N3O5/c1-17-20(21-12-13-24(30(34)38)29-28(21)23-10-8-18(16-37)14-27(23)35-29)6-5-7-26(17)36-31(39)22-11-9-19(33(2,3)4)15-25(22)32(40)41/h5-7,9,11-13,15,18,35,37H,8,10,14,16H2,1-4H3,(H2,34,38)(H,36,39)(H,40,41)
InChIKeyOJDYKJZRTPVWMX-UHFFFAOYSA-N
XLogP5.59
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid (CID 66606358) is 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2C(=O)O)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(CO)C3.
What is the InChIKey of 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid?
The InChIKey is OJDYKJZRTPVWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-17-20(21-12-13-24(30(34)38)29-28(21)23-10-8-18(16-37)14-27(23)35-29)6-5-7-26(17)36-31(39)22-11-9-19(33(2,3)4)15-25(22)32(40)41/h5-7,9,11-13,15,18,35,37H,8,10,14,16H2,1-4H3,(H2,34,38)(H,36,39)(H,40,41).
What are the key properties of 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid?
5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid has a molecular weight of 553.66 g/mol, XLogP of 5.59, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 66606358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).