(2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C27H35FN4O3 — CID 135343786

IUPAC(2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2C[C@H](C)C(=O)O)ccnc1OCCNCCCF
InChIInChI=1S/C27H35FN4O3/c1-17(27(33)34)16-32-18(2)15-22-21-7-4-5-8-23(21)31-24(22)25(32)20-9-12-30-26(19(20)3)35-14-13-29-11-6-10-28/h4-5,7-9,12,17-18,25,29,31H,6,10-11,13-16H2,1-3H3,(H,33,34)/t17-,18+,25+/m0/s1
InChIKeyCLEHWPAJGUZRJR-YYULODDRSA-N
MW482.60 g/mol
LogP4.26
Rot. Bonds11

About (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

(2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 135343786) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
PubChem CID135343786
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
SMILESCc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2C[C@H](C)C(=O)O)ccnc1OCCNCCCF
InChIInChI=1S/C27H35FN4O3/c1-17(27(33)34)16-32-18(2)15-22-21-7-4-5-8-23(21)31-24(22)25(32)20-9-12-30-26(19(20)3)35-14-13-29-11-6-10-28/h4-5,7-9,12,17-18,25,29,31H,6,10-11,13-16H2,1-3H3,(H,33,34)/t17-,18+,25+/m0/s1
InChIKeyCLEHWPAJGUZRJR-YYULODDRSA-N
XLogP4.26
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 135343786) is (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is Cc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2C[C@H](C)C(=O)O)ccnc1OCCNCCCF.
What is the InChIKey of (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
The InChIKey is CLEHWPAJGUZRJR-YYULODDRSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-17(27(33)34)16-32-18(2)15-22-21-7-4-5-8-23(21)31-24(22)25(32)20-9-12-30-26(19(20)3)35-14-13-29-11-6-10-28/h4-5,7-9,12,17-18,25,29,31H,6,10-11,13-16H2,1-3H3,(H,33,34)/t17-,18+,25+/m0/s1.
What are the key properties of (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?
(2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 482.60 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135343786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).