(1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride

C27H37Cl2N3O3 — CID 67554540

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride
SMILESCc1[nH]c2ccccc2c1CCCN1CCC([C@@H]2Cc3c(ccc(O)c3O)[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C27H35N3O3.2ClH/c1-17-19(20-5-2-3-7-23(20)29-17)6-4-12-30-13-10-18(11-14-30)25-15-22-21(26(16-28)33-25)8-9-24(31)27(22)32;;/h2-3,5,7-9,18,25-26,29,31-32H,4,6,10-16,28H2,1H3;2*1H/t25-,26-;;/m0../s1
InChIKeyGTEWBYBJBNDTRP-HWTGJJCHSA-N
MW522.52 g/mol
LogP5.02
Rot. Bonds6

About (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride

(1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride (PubChem CID 67554540) has the molecular formula C27H37Cl2N3O3 and a molecular weight of 522.52 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride
PubChem CID67554540
Molecular FormulaC27H37Cl2N3O3
Molecular Weight522.52 g/mol
Exact Mass521.22
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride
SMILESCc1[nH]c2ccccc2c1CCCN1CCC([C@@H]2Cc3c(ccc(O)c3O)[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C27H35N3O3.2ClH/c1-17-19(20-5-2-3-7-23(20)29-17)6-4-12-30-13-10-18(11-14-30)25-15-22-21(26(16-28)33-25)8-9-24(31)27(22)32;;/h2-3,5,7-9,18,25-26,29,31-32H,4,6,10-16,28H2,1H3;2*1H/t25-,26-;;/m0../s1
InChIKeyGTEWBYBJBNDTRP-HWTGJJCHSA-N
XLogP5.02
TPSA94.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-methyl-1H-indol-3-yl)propyl]morpholine
CID 170870878
(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 142643767
2-methyl-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82279050
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
3-(3-chloropropyl)-2-methyl-1H-indole
CID 13022442
8-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 15071480
5-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]pentan-1-ol
CID 110923848
2,7-dimethyl-3-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole
CID 170864121
N-[[1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80550988
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018758
2-[3-(2-methyl-1H-indol-3-yl)pyrrolidin-1-yl]ethanamine
CID 82622295
1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 65066079

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride (CID 67554540) is (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride is Cc1[nH]c2ccccc2c1CCCN1CCC([C@@H]2Cc3c(ccc(O)c3O)[C@H](CN)O2)CC1.Cl.Cl.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride?
The InChIKey is GTEWBYBJBNDTRP-HWTGJJCHSA-N. The full InChI is InChI=1S/C27H35N3O3.2ClH/c1-17-19(20-5-2-3-7-23(20)29-17)6-4-12-30-13-10-18(11-14-30)25-15-22-21(26(16-28)33-25)8-9-24(31)27(22)32;;/h2-3,5,7-9,18,25-26,29,31-32H,4,6,10-16,28H2,1H3;2*1H/t25-,26-;;/m0../s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride?
(1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride has a molecular weight of 522.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride is sourced from PubChem (CID 67554540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).