(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid

C19H27BrN4O2 — CID 39352888

IUPAC(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid
SMILESCN(C)CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C19H27BrN4O2/c1-22(2)6-3-7-23-8-10-24(11-9-23)18(19(25)26)16-13-21-17-12-14(20)4-5-15(16)17/h4-5,12-13,18,21H,3,6-11H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyDZLKDPHRQXPRGF-GOSISDBHSA-N
MW423.36 g/mol
LogP2.63
Rot. Bonds7

About (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid

(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid (PubChem CID 39352888) has the molecular formula C19H27BrN4O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid
PubChem CID39352888
Molecular FormulaC19H27BrN4O2
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Name(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid
SMILESCN(C)CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C19H27BrN4O2/c1-22(2)6-3-7-23-8-10-24(11-9-23)18(19(25)26)16-13-21-17-12-14(20)4-5-15(16)17/h4-5,12-13,18,21H,3,6-11H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyDZLKDPHRQXPRGF-GOSISDBHSA-N
XLogP2.63
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid (CID 39352888) is (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid is CN(C)CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1.
What is the InChIKey of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid?
The InChIKey is DZLKDPHRQXPRGF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27BrN4O2/c1-22(2)6-3-7-23-8-10-24(11-9-23)18(19(25)26)16-13-21-17-12-14(20)4-5-15(16)17/h4-5,12-13,18,21H,3,6-11H2,1-2H3,(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid?
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid has a molecular weight of 423.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 39352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).