ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C26H29FN2O3 — CID 123908885

IUPACethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1ccccc1C)CC2
InChIInChI=1S/C26H29FN2O3/c1-4-32-26(31)16-29-23-11-9-19(27)14-21(23)22-15-20(10-12-24(22)29)28(3)25(30)13-18-8-6-5-7-17(18)2/h5-9,11,14,20H,4,10,12-13,15-16H2,1-3H3/t20-/m0/s1
InChIKeyDXJYQJVMWDHTSC-FQEVSTJZSA-N
MW436.53 g/mol
LogP4.21
Rot. Bonds6

About ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123908885) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123908885
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Nameethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1ccccc1C)CC2
InChIInChI=1S/C26H29FN2O3/c1-4-32-26(31)16-29-23-11-9-19(27)14-21(23)22-15-20(10-12-24(22)29)28(3)25(30)13-18-8-6-5-7-17(18)2/h5-9,11,14,20H,4,10,12-13,15-16H2,1-3H3/t20-/m0/s1
InChIKeyDXJYQJVMWDHTSC-FQEVSTJZSA-N
XLogP4.21
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123908885) is ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1ccccc1C)CC2.
What is the InChIKey of ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is DXJYQJVMWDHTSC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-4-32-26(31)16-29-23-11-9-19(27)14-21(23)22-15-20(10-12-24(22)29)28(3)25(30)13-18-8-6-5-7-17(18)2/h5-9,11,14,20H,4,10,12-13,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 436.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123908885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).