7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride

C19H27BrCl2N2O3 — CID 135304581

IUPAC7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride
SMILESCCC(CCn1cc(C(=O)O)c2cccc(Br)c21)[C@H]1NCCC[C@@H]1O.Cl.Cl
InChIInChI=1S/C19H25BrN2O3.2ClH/c1-2-12(17-16(23)7-4-9-21-17)8-10-22-11-14(19(24)25)13-5-3-6-15(20)18(13)22;;/h3,5-6,11-12,16-17,21,23H,2,4,7-10H2,1H3,(H,24,25);2*1H/t12?,16-,17+;;/m0../s1
InChIKeyQKNKLHVXZXWDTF-ZHRKCFFISA-N
MW482.25 g/mol
LogP4.47
Rot. Bonds6

About 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride

7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride (PubChem CID 135304581) has the molecular formula C19H27BrCl2N2O3 and a molecular weight of 482.25 g/mol. Its IUPAC name is 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride
PubChem CID135304581
Molecular FormulaC19H27BrCl2N2O3
Molecular Weight482.25 g/mol
Exact Mass480.06
IUPAC Name7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride
SMILESCCC(CCn1cc(C(=O)O)c2cccc(Br)c21)[C@H]1NCCC[C@@H]1O.Cl.Cl
InChIInChI=1S/C19H25BrN2O3.2ClH/c1-2-12(17-16(23)7-4-9-21-17)8-10-22-11-14(19(24)25)13-5-3-6-15(20)18(13)22;;/h3,5-6,11-12,16-17,21,23H,2,4,7-10H2,1H3,(H,24,25);2*1H/t12?,16-,17+;;/m0../s1
InChIKeyQKNKLHVXZXWDTF-ZHRKCFFISA-N
XLogP4.47
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride?
The IUPAC name of 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride (CID 135304581) is 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride is CCC(CCn1cc(C(=O)O)c2cccc(Br)c21)[C@H]1NCCC[C@@H]1O.Cl.Cl.
What is the InChIKey of 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride?
The InChIKey is QKNKLHVXZXWDTF-ZHRKCFFISA-N. The full InChI is InChI=1S/C19H25BrN2O3.2ClH/c1-2-12(17-16(23)7-4-9-21-17)8-10-22-11-14(19(24)25)13-5-3-6-15(20)18(13)22;;/h3,5-6,11-12,16-17,21,23H,2,4,7-10H2,1H3,(H,24,25);2*1H/t12?,16-,17+;;/m0../s1.
What are the key properties of 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride?
7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride has a molecular weight of 482.25 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]pentyl]indole-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 135304581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).