(2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

C20H24N4O3 — CID 97211115

IUPAC(2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CN([C@H](C(=O)O)c1c(C)nn(C)c1C)CC3
InChIInChI=1S/C20H24N4O3/c1-11-18(12(2)23(3)22-11)19(20(25)26)24-8-7-17-15(10-24)14-9-13(27-4)5-6-16(14)21-17/h5-6,9,19,21H,7-8,10H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyCEZQFAQJVPURPZ-IBGZPJMESA-N
MW368.44 g/mol
LogP2.71
Rot. Bonds4

About (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

(2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 97211115) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID97211115
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CN([C@H](C(=O)O)c1c(C)nn(C)c1C)CC3
InChIInChI=1S/C20H24N4O3/c1-11-18(12(2)23(3)22-11)19(20(25)26)24-8-7-17-15(10-24)14-9-13(27-4)5-6-16(14)21-17/h5-6,9,19,21H,7-8,10H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyCEZQFAQJVPURPZ-IBGZPJMESA-N
XLogP2.71
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46971549
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 146041786
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46969443
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157058361
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 97211115) is (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is COc1ccc2[nH]c3c(c2c1)CN([C@H](C(=O)O)c1c(C)nn(C)c1C)CC3.
What is the InChIKey of (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is CEZQFAQJVPURPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N4O3/c1-11-18(12(2)23(3)22-11)19(20(25)26)24-8-7-17-15(10-24)14-9-13(27-4)5-6-16(14)21-17/h5-6,9,19,21H,7-8,10H2,1-4H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
(2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 368.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 97211115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).