9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid

C42H42N2O6 — CID 67625505

IUPAC9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
SMILESCCn1c2c(c3cc(OCc4ccccc4)ccc31)CC(C(=O)O)CC2.O=C(O)C1CCc2[nH]c3ccc(OCc4ccccc4)cc3c2C1
InChIInChI=1S/C22H23NO3.C20H19NO3/c1-2-23-20-10-8-16(22(24)25)12-18(20)19-13-17(9-11-21(19)23)26-14-15-6-4-3-5-7-15;22-20(23)14-6-8-18-16(10-14)17-11-15(7-9-19(17)21-18)24-12-13-4-2-1-3-5-13/h3-7,9,11,13,16H,2,8,10,12,14H2,1H3,(H,24,25);1-5,7,9,11,14,21H,6,8,10,12H2,(H,22,23)
InChIKeyMWZFHOMORRBLGS-UHFFFAOYSA-N
MW670.81 g/mol
LogP8.37
Rot. Bonds9

About 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid

9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid (PubChem CID 67625505) has the molecular formula C42H42N2O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
PubChem CID67625505
Molecular FormulaC42H42N2O6
Molecular Weight670.81 g/mol
Exact Mass670.30
IUPAC Name9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
SMILESCCn1c2c(c3cc(OCc4ccccc4)ccc31)CC(C(=O)O)CC2.O=C(O)C1CCc2[nH]c3ccc(OCc4ccccc4)cc3c2C1
InChIInChI=1S/C22H23NO3.C20H19NO3/c1-2-23-20-10-8-16(22(24)25)12-18(20)19-13-17(9-11-21(19)23)26-14-15-6-4-3-5-7-15;22-20(23)14-6-8-18-16(10-14)17-11-15(7-9-19(17)21-18)24-12-13-4-2-1-3-5-13/h3-7,9,11,13,16H,2,8,10,12,14H2,1H3,(H,24,25);1-5,7,9,11,14,21H,6,8,10,12H2,(H,22,23)
InChIKeyMWZFHOMORRBLGS-UHFFFAOYSA-N
XLogP8.37
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
The IUPAC name of 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid (CID 67625505) is 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid.
What is the SMILES notation for 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
The canonical SMILES for 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid is CCn1c2c(c3cc(OCc4ccccc4)ccc31)CC(C(=O)O)CC2.O=C(O)C1CCc2[nH]c3ccc(OCc4ccccc4)cc3c2C1.
What is the InChIKey of 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
The InChIKey is MWZFHOMORRBLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3.C20H19NO3/c1-2-23-20-10-8-16(22(24)25)12-18(20)19-13-17(9-11-21(19)23)26-14-15-6-4-3-5-7-15;22-20(23)14-6-8-18-16(10-14)17-11-15(7-9-19(17)21-18)24-12-13-4-2-1-3-5-13/h3-7,9,11,13,16H,2,8,10,12,14H2,1H3,(H,24,25);1-5,7,9,11,14,21H,6,8,10,12H2,(H,22,23).
What are the key properties of 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid has a molecular weight of 670.81 g/mol, XLogP of 8.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid is sourced from PubChem (CID 67625505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).