benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate

C35H33FN2O4 — CID 123240495

IUPACbenzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(C(=O)OCc1ccccc1)c1cccc3ccccc13)CC2
InChIInChI=1S/C35H33FN2O4/c1-2-41-33(39)21-38-31-17-15-25(36)19-29(31)30-20-26(16-18-32(30)38)37-34(35(40)42-22-23-9-4-3-5-10-23)28-14-8-12-24-11-6-7-13-27(24)28/h3-15,17,19,26,34,37H,2,16,18,20-22H2,1H3/t26-,34?/m0/s1
InChIKeyQFWQHKRIHTZDLD-KAWNSFPOSA-N
MW564.66 g/mol
LogP6.43
Rot. Bonds9

About benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate

benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate (PubChem CID 123240495) has the molecular formula C35H33FN2O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate.

Molecular Properties

Compound Namebenzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
PubChem CID123240495
Molecular FormulaC35H33FN2O4
Molecular Weight564.66 g/mol
Exact Mass564.24
IUPAC Namebenzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(C(=O)OCc1ccccc1)c1cccc3ccccc13)CC2
InChIInChI=1S/C35H33FN2O4/c1-2-41-33(39)21-38-31-17-15-25(36)19-29(31)30-20-26(16-18-32(30)38)37-34(35(40)42-22-23-9-4-3-5-10-23)28-14-8-12-24-11-6-7-13-27(24)28/h3-15,17,19,26,34,37H,2,16,18,20-22H2,1H3/t26-,34?/m0/s1
InChIKeyQFWQHKRIHTZDLD-KAWNSFPOSA-N
XLogP6.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate 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-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811938
ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123205552
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306
ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 142766117
ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123498838
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123584407
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 67205368
ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123908885
ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 142766131

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate?
The IUPAC name of benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate (CID 123240495) is benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate.
What is the SMILES notation for benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate?
The canonical SMILES for benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(C(=O)OCc1ccccc1)c1cccc3ccccc13)CC2.
What is the InChIKey of benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate?
The InChIKey is QFWQHKRIHTZDLD-KAWNSFPOSA-N. The full InChI is InChI=1S/C35H33FN2O4/c1-2-41-33(39)21-38-31-17-15-25(36)19-29(31)30-20-26(16-18-32(30)38)37-34(35(40)42-22-23-9-4-3-5-10-23)28-14-8-12-24-11-6-7-13-27(24)28/h3-15,17,19,26,34,37H,2,16,18,20-22H2,1H3/t26-,34?/m0/s1.
What are the key properties of benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate?
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate has a molecular weight of 564.66 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate is sourced from PubChem (CID 123240495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).