methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate

C27H28F2N2O4 — CID 142405341

IUPACmethyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate
SMILESC#C[C@H](CN1C(c2c(F)ccc(OCCO)c2C)c2[nH]c3ccc(F)cc3c2C[C@H]1C)C(=O)OC
InChIInChI=1S/C27H28F2N2O4/c1-5-17(27(33)34-4)14-31-15(2)12-20-19-13-18(28)6-8-22(19)30-25(20)26(31)24-16(3)23(35-11-10-32)9-7-21(24)29/h1,6-9,13,15,17,26,30,32H,10-12,14H2,2-4H3/t15-,17-,26?/m1/s1
InChIKeyFAVLHYVRCWSGQU-NMOHOZSASA-N
MW482.53 g/mol
LogP3.88
Rot. Bonds7

About methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate

methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate (PubChem CID 142405341) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate
PubChem CID142405341
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Namemethyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate
SMILESC#C[C@H](CN1C(c2c(F)ccc(OCCO)c2C)c2[nH]c3ccc(F)cc3c2C[C@H]1C)C(=O)OC
InChIInChI=1S/C27H28F2N2O4/c1-5-17(27(33)34-4)14-31-15(2)12-20-19-13-18(28)6-8-22(19)30-25(20)26(31)24-16(3)23(35-11-10-32)9-7-21(24)29/h1,6-9,13,15,17,26,30,32H,10-12,14H2,2-4H3/t15-,17-,26?/m1/s1
InChIKeyFAVLHYVRCWSGQU-NMOHOZSASA-N
XLogP3.88
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate with MolForge

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Related Compounds

US10221173, Example 45
CID 135277061
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 49839234
2-[6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 49872600
(2S)-1-[(2S,4R)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 58760107
(E)-3-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]prop-2-enoic acid
CID 135230883
US10221173, Example 8
CID 135276982
US10221173, Example 55
CID 135277020
US10221173, Example 10
CID 135277085
US10221173, Example 6
CID 135277092
US10221173, Example 33
CID 135277105
US10221173, Example 14
CID 135277137
US10221173, Example 4
CID 135277195

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate?
The IUPAC name of methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate (CID 142405341) is methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate.
What is the SMILES notation for methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate?
The canonical SMILES for methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate is C#C[C@H](CN1C(c2c(F)ccc(OCCO)c2C)c2[nH]c3ccc(F)cc3c2C[C@H]1C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate?
The InChIKey is FAVLHYVRCWSGQU-NMOHOZSASA-N. The full InChI is InChI=1S/C27H28F2N2O4/c1-5-17(27(33)34-4)14-31-15(2)12-20-19-13-18(28)6-8-22(19)30-25(20)26(31)24-16(3)23(35-11-10-32)9-7-21(24)29/h1,6-9,13,15,17,26,30,32H,10-12,14H2,2-4H3/t15-,17-,26?/m1/s1.
What are the key properties of methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate?
methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate has a molecular weight of 482.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate is sourced from PubChem (CID 142405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).