2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

C18H22ClNO3 — CID 90965612

IUPAC2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC(C)[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(Cl)c21
InChIInChI=1S/C18H22ClNO3/c1-4-11(3)18(9-14(21)22)17-12(7-8-23-18)15-13(19)6-5-10(2)16(15)20-17/h5-6,11,20H,4,7-9H2,1-3H3,(H,21,22)/t11?,18-/m1/s1
InChIKeyXLZDFAPCIIKXCC-KKIBXBACSA-N
MW335.83 g/mol
LogP4.42
Rot. Bonds4

About 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 90965612) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID90965612
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC(C)[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(Cl)c21
InChIInChI=1S/C18H22ClNO3/c1-4-11(3)18(9-14(21)22)17-12(7-8-23-18)15-13(19)6-5-10(2)16(15)20-17/h5-6,11,20H,4,7-9H2,1-3H3,(H,21,22)/t11?,18-/m1/s1
InChIKeyXLZDFAPCIIKXCC-KKIBXBACSA-N
XLogP4.42
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 90965612) is 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCC(C)[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(Cl)c21.
What is the InChIKey of 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is XLZDFAPCIIKXCC-KKIBXBACSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-4-11(3)18(9-14(21)22)17-12(7-8-23-18)15-13(19)6-5-10(2)16(15)20-17/h5-6,11,20H,4,7-9H2,1-3H3,(H,21,22)/t11?,18-/m1/s1.
What are the key properties of 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 335.83 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 90965612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).