2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C22H20ClFN2O4 — CID 66811397

IUPAC2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)c(Cl)cc31)C[C@@H](NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C22H20ClFN2O4/c23-17-10-20-16(9-18(17)24)15-8-14(6-7-19(15)26(20)11-21(27)28)25-22(29)30-12-13-4-2-1-3-5-13/h1-5,9-10,14H,6-8,11-12H2,(H,25,29)(H,27,28)/t14-/m0/s1
InChIKeyGWXQOOOVUNSGGC-AWEZNQCLSA-N
MW430.86 g/mol
LogP4.30
Rot. Bonds5

About 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811397) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811397
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)c(Cl)cc31)C[C@@H](NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C22H20ClFN2O4/c23-17-10-20-16(9-18(17)24)15-8-14(6-7-19(15)26(20)11-21(27)28)25-22(29)30-12-13-4-2-1-3-5-13/h1-5,9-10,14H,6-8,11-12H2,(H,25,29)(H,27,28)/t14-/m0/s1
InChIKeyGWXQOOOVUNSGGC-AWEZNQCLSA-N
XLogP4.30
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812018
2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206943
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
benzyl N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]carbamate;benzyl N-[(2S)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]carbamate;benzyl N-(5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl)carbamate;(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-amine;(2S)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-amine;5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-amine
CID 167576574
2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 66812085
2-[6-fluoro-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811952
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811814
(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid
CID 118385821
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811397) is 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)c(Cl)cc31)C[C@@H](NC(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is GWXQOOOVUNSGGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c23-17-10-20-16(9-18(17)24)15-8-14(6-7-19(15)26(20)11-21(27)28)25-22(29)30-12-13-4-2-1-3-5-13/h1-5,9-10,14H,6-8,11-12H2,(H,25,29)(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 430.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).