(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid

C23H24FN3O4 — CID 118385821

IUPAC(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1c2c(c3nc(F)ccc31)CC(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C23H24FN3O4/c1-2-17(22(28)29)27-18-9-8-15(12-16(18)21-19(27)10-11-20(24)26-21)25-23(30)31-13-14-6-4-3-5-7-14/h3-7,10-11,15,17H,2,8-9,12-13H2,1H3,(H,25,30)(H,28,29)/t15?,17-/m0/s1
InChIKeyISKNJVZPEIHZDQ-LWKPJOBUSA-N
MW425.46 g/mol
LogP3.99
Rot. Bonds6

About (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid

(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid (PubChem CID 118385821) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid
PubChem CID118385821
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1c2c(c3nc(F)ccc31)CC(NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C23H24FN3O4/c1-2-17(22(28)29)27-18-9-8-15(12-16(18)21-19(27)10-11-20(24)26-21)25-23(30)31-13-14-6-4-3-5-7-14/h3-7,10-11,15,17H,2,8-9,12-13H2,1H3,(H,25,30)(H,28,29)/t15?,17-/m0/s1
InChIKeyISKNJVZPEIHZDQ-LWKPJOBUSA-N
XLogP3.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid 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-5-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206943
2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205117
2-[3-(3-cyclopentylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204490
2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811397
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
5-(phenylmethoxycarbonylamino)-3-propan-2-yl-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 118578727
2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205486
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67427000
benzyl N-[(3S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]carbamate
CID 129322953
2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206699
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 (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid?
The IUPAC name of (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid (CID 118385821) is (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid?
The canonical SMILES for (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid is CC[C@@H](C(=O)O)n1c2c(c3nc(F)ccc31)CC(NC(=O)OCc1ccccc1)CC2.
What is the InChIKey of (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid?
The InChIKey is ISKNJVZPEIHZDQ-LWKPJOBUSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-2-17(22(28)29)27-18-9-8-15(12-16(18)21-19(27)10-11-20(24)26-21)25-23(30)31-13-14-6-4-3-5-7-14/h3-7,10-11,15,17H,2,8-9,12-13H2,1H3,(H,25,30)(H,28,29)/t15?,17-/m0/s1.
What are the key properties of (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid?
(2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid has a molecular weight of 425.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-8-(phenylmethoxycarbonylamino)-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]butanoic acid is sourced from PubChem (CID 118385821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).