(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol

C24H24ClN3O2 — CID 164971893

IUPAC(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol
SMILESNc1nc2cc(CC[C@H]3C[C@@H](n4ccc5ccccc54)[C@H](O)[C@@H]3O)ccc2cc1Cl
InChIInChI=1S/C24H24ClN3O2/c25-18-12-16-7-5-14(11-19(16)27-24(18)26)6-8-17-13-21(23(30)22(17)29)28-10-9-15-3-1-2-4-20(15)28/h1-5,7,9-12,17,21-23,29-30H,6,8,13H2,(H2,26,27)/t17-,21+,22+,23-/m0/s1
InChIKeyGRAFNAWJMCFZSZ-VAFVZNMKSA-N
MW421.93 g/mol
LogP4.34
Rot. Bonds4

About (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol (PubChem CID 164971893) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol
PubChem CID164971893
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol
SMILESNc1nc2cc(CC[C@H]3C[C@@H](n4ccc5ccccc54)[C@H](O)[C@@H]3O)ccc2cc1Cl
InChIInChI=1S/C24H24ClN3O2/c25-18-12-16-7-5-14(11-19(16)27-24(18)26)6-8-17-13-21(23(30)22(17)29)28-10-9-15-3-1-2-4-20(15)28/h1-5,7,9-12,17,21-23,29-30H,6,8,13H2,(H2,26,27)/t17-,21+,22+,23-/m0/s1
InChIKeyGRAFNAWJMCFZSZ-VAFVZNMKSA-N
XLogP4.34
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol (CID 164971893) is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol is Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5ccccc54)[C@H](O)[C@@H]3O)ccc2cc1Cl.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol?
The InChIKey is GRAFNAWJMCFZSZ-VAFVZNMKSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-18-12-16-7-5-14(11-19(16)27-24(18)26)6-8-17-13-21(23(30)22(17)29)28-10-9-15-3-1-2-4-20(15)28/h1-5,7,9-12,17,21-23,29-30H,6,8,13H2,(H2,26,27)/t17-,21+,22+,23-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol has a molecular weight of 421.93 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-indol-1-ylcyclopentane-1,2-diol is sourced from PubChem (CID 164971893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).