6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid

C28H33ClN2O5 — CID 18545828

IUPAC6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCC(C)Oc1cccc2c1CC(CN1CCC(c3c[nH]c4cc(Cl)ccc34)CC1)C2.O=C(O)C(=O)O
InChIInChI=1S/C26H31ClN2O.C2H2O4/c1-17(2)30-26-5-3-4-20-12-18(13-23(20)26)16-29-10-8-19(9-11-29)24-15-28-25-14-21(27)6-7-22(24)25;3-1(4)2(5)6/h3-7,14-15,17-19,28H,8-13,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMNPXTVZERNHJPA-UHFFFAOYSA-N
MW513.03 g/mol
LogP5.36
Rot. Bonds5

About 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid

6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid (PubChem CID 18545828) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid
PubChem CID18545828
Molecular FormulaC28H33ClN2O5
Molecular Weight513.03 g/mol
Exact Mass512.21
IUPAC Name6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCC(C)Oc1cccc2c1CC(CN1CCC(c3c[nH]c4cc(Cl)ccc34)CC1)C2.O=C(O)C(=O)O
InChIInChI=1S/C26H31ClN2O.C2H2O4/c1-17(2)30-26-5-3-4-20-12-18(13-23(20)26)16-29-10-8-19(9-11-29)24-15-28-25-14-21(27)6-7-22(24)25;3-1(4)2(5)6/h3-7,14-15,17-19,28H,8-13,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMNPXTVZERNHJPA-UHFFFAOYSA-N
XLogP5.36
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[1-[(4-propoxy-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-1H-indole
CID 18545911
6-chloro-3-[1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]piperidin-4-yl]-1H-indole
CID 18323647
(1S)-3-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(1H-indol-4-yloxy)propan-1-ol
CID 142627626
[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174813867
(2S)-1-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 70217212
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23656071
6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid
CID 18406967
6-chloro-3-[1-[(5-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 56999371
1-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087714
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141567
(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid
CID 97269244

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid?
The IUPAC name of 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid (CID 18545828) is 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid.
What is the SMILES notation for 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid?
The canonical SMILES for 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid is CC(C)Oc1cccc2c1CC(CN1CCC(c3c[nH]c4cc(Cl)ccc34)CC1)C2.O=C(O)C(=O)O.
What is the InChIKey of 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid?
The InChIKey is MNPXTVZERNHJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O.C2H2O4/c1-17(2)30-26-5-3-4-20-12-18(13-23(20)26)16-29-10-8-19(9-11-29)24-15-28-25-14-21(27)6-7-22(24)25;3-1(4)2(5)6/h3-7,14-15,17-19,28H,8-13,16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid?
6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid has a molecular weight of 513.03 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid is sourced from PubChem (CID 18545828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).