2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C33H29FN2O4 — CID 66811938

IUPAC2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(C(=O)OCc1ccccc1)c1cccc3ccccc13)CC2
InChIInChI=1S/C33H29FN2O4/c34-23-13-15-29-27(17-23)28-18-24(14-16-30(28)36(29)19-31(37)38)35-32(33(39)40-20-21-7-2-1-3-8-21)26-12-6-10-22-9-4-5-11-25(22)26/h1-13,15,17,24,32,35H,14,16,18-20H2,(H,37,38)/t24-,32?/m0/s1
InChIKeyKDDHPBLOVSJWNO-RUBXLXHKSA-N
MW536.60 g/mol
LogP5.95
Rot. Bonds8

About 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811938) has the molecular formula C33H29FN2O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811938
Molecular FormulaC33H29FN2O4
Molecular Weight536.60 g/mol
Exact Mass536.21
IUPAC Name2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(C(=O)OCc1ccccc1)c1cccc3ccccc13)CC2
InChIInChI=1S/C33H29FN2O4/c34-23-13-15-29-27(17-23)28-18-24(14-16-30(28)36(29)19-31(37)38)35-32(33(39)40-20-21-7-2-1-3-8-21)26-12-6-10-22-9-4-5-11-25(22)26/h1-13,15,17,24,32,35H,14,16,18-20H2,(H,37,38)/t24-,32?/m0/s1
InChIKeyKDDHPBLOVSJWNO-RUBXLXHKSA-N
XLogP5.95
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.95
H-Bond Donors ≤ 52
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 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 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) is 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@@H](NC(C(=O)OCc1ccccc1)c1cccc3ccccc13)CC2.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is KDDHPBLOVSJWNO-RUBXLXHKSA-N. The full InChI is InChI=1S/C33H29FN2O4/c34-23-13-15-29-27(17-23)28-18-24(14-16-30(28)36(29)19-31(37)38)35-32(33(39)40-20-21-7-2-1-3-8-21)26-12-6-10-22-9-4-5-11-25(22)26/h1-13,15,17,24,32,35H,14,16,18-20H2,(H,37,38)/t24-,32?/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 536.60 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).