(2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H31ClN2O4 — CID 71575753

IUPAC(2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C)c(-c2ccc3c(c2Cl)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H31ClN2O4/c1-13-15(3)29(7)24-19(13)21(17-10-11-18-16(22(17)27)9-8-12-32-18)20(14(2)28-24)23(25(30)31)33-26(4,5)6/h10-11,23H,8-9,12H2,1-7H3,(H,30,31)/t23-/m0/s1
InChIKeyFURRYKWZJLQYFO-QHCPKHFHSA-N
MW471.00 g/mol
LogP6.08
Rot. Bonds4

About (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575753) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71575753
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C)c(-c2ccc3c(c2Cl)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H31ClN2O4/c1-13-15(3)29(7)24-19(13)21(17-10-11-18-16(22(17)27)9-8-12-32-18)20(14(2)28-24)23(25(30)31)33-26(4,5)6/h10-11,23H,8-9,12H2,1-7H3,(H,30,31)/t23-/m0/s1
InChIKeyFURRYKWZJLQYFO-QHCPKHFHSA-N
XLogP6.08
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575753) is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2C)c(-c2ccc3c(c2Cl)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FURRYKWZJLQYFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-13-15(3)29(7)24-19(13)21(17-10-11-18-16(22(17)27)9-8-12-32-18)20(14(2)28-24)23(25(30)31)33-26(4,5)6/h10-11,23H,8-9,12H2,1-7H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 471.00 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-chromen-6-yl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).