2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C25H27FN2O4 — CID 66812085

IUPAC2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)cc(C)c31)CC(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H27FN2O4/c1-3-21(24(29)30)28-22-10-9-18(27-25(31)32-14-16-7-5-4-6-8-16)13-19(22)20-12-17(26)11-15(2)23(20)28/h4-8,11-12,18,21H,3,9-10,13-14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyCAPSKKRBQRFWEN-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.91
Rot. Bonds6

About 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 66812085) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID66812085
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)cc(C)c31)CC(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H27FN2O4/c1-3-21(24(29)30)28-22-10-9-18(27-25(31)32-14-16-7-5-4-6-8-16)13-19(22)20-12-17(26)11-15(2)23(20)28/h4-8,11-12,18,21H,3,9-10,13-14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyCAPSKKRBQRFWEN-UHFFFAOYSA-N
XLogP4.91
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
2-[8-chloro-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206943
(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid
CID 118385821
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
2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205556
2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205117
2-[6-fluoro-3-[(2-phenoxyacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204857
benzyl N-[(3S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]carbamate
CID 129322953
2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204841
2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811397
2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205261

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 66812085) is 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)cc(C)c31)CC(NC(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is CAPSKKRBQRFWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-3-21(24(29)30)28-22-10-9-18(27-25(31)32-14-16-7-5-4-6-8-16)13-19(22)20-12-17(26)11-15(2)23(20)28/h4-8,11-12,18,21H,3,9-10,13-14H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 66812085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).