ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C25H27FN2O4 — CID 90717454

IUPACethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)cc(C)c31)C[C@@H](NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H27FN2O4/c1-3-31-23(29)14-28-22-10-9-19(27-25(30)32-15-17-7-5-4-6-8-17)13-20(22)21-12-18(26)11-16(2)24(21)28/h4-8,11-12,19H,3,9-10,13-15H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyAMAMOTQFXDZZDM-IBGZPJMESA-N
MW438.50 g/mol
LogP4.44
Rot. Bonds6

About ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 90717454) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID90717454
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Nameethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)cc(C)c31)C[C@@H](NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H27FN2O4/c1-3-31-23(29)14-28-22-10-9-19(27-25(30)32-15-17-7-5-4-6-8-17)13-20(22)21-12-18(26)11-16(2)24(21)28/h4-8,11-12,19H,3,9-10,13-15H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyAMAMOTQFXDZZDM-IBGZPJMESA-N
XLogP4.44
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 66812085
2-[8-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812069
2-[(3R)-8-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812249
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811397
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
CID 123240495
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 91140939
2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812018
ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123205552
dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate
CID 159849785
2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206943
ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123498838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 90717454) is ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)cc(C)c31)C[C@@H](NC(=O)OCc1ccccc1)CC2.
What is the InChIKey of ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is AMAMOTQFXDZZDM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-3-31-23(29)14-28-22-10-9-19(27-25(30)32-15-17-7-5-4-6-8-17)13-20(22)21-12-18(26)11-16(2)24(21)28/h4-8,11-12,19H,3,9-10,13-15H2,1-2H3,(H,27,30)/t19-/m0/s1.
What are the key properties of ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 438.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 90717454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).