[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C43H49ClN4O5 — CID 70145148

IUPAC[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2c(C(=O)N3CCN(c4ccccc4Cl)CC3)n(CCN3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C43H49ClN4O5/c1-50-30-52-34-18-14-32(15-19-34)40(33-16-20-35(21-17-33)53-31-51-2)41-36-10-4-6-12-38(36)48(29-24-45-22-8-3-9-23-45)42(41)43(49)47-27-25-46(26-28-47)39-13-7-5-11-37(39)44/h4-7,10-21,40H,3,8-9,22-31H2,1-2H3
InChIKeyMXGAGUFKGLXJDC-UHFFFAOYSA-N
MW737.34 g/mol
LogP7.89
Rot. Bonds14

About [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 70145148) has the molecular formula C43H49ClN4O5 and a molecular weight of 737.34 g/mol. Its IUPAC name is [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID70145148
Molecular FormulaC43H49ClN4O5
Molecular Weight737.34 g/mol
Exact Mass736.34
IUPAC Name[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2c(C(=O)N3CCN(c4ccccc4Cl)CC3)n(CCN3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C43H49ClN4O5/c1-50-30-52-34-18-14-32(15-19-34)40(33-16-20-35(21-17-33)53-31-51-2)41-36-10-4-6-12-38(36)48(29-24-45-22-8-3-9-23-45)42(41)43(49)47-27-25-46(26-28-47)39-13-7-5-11-37(39)44/h4-7,10-21,40H,3,8-9,22-31H2,1-2H3
InChIKeyMXGAGUFKGLXJDC-UHFFFAOYSA-N
XLogP7.89
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.34
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
CID 67595583
[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 18950560
4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
CID 67595617
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
N-cyclooctyl-3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 67596039
ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate
CID 22440036
1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 26736777
1-[9-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 90739785
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 141242869

Frequently Asked Questions

What is the IUPAC name of [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 70145148) is [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is COCOc1ccc(C(c2ccc(OCOC)cc2)c2c(C(=O)N3CCN(c4ccccc4Cl)CC3)n(CCN3CCCCC3)c3ccccc23)cc1.
What is the InChIKey of [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is MXGAGUFKGLXJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49ClN4O5/c1-50-30-52-34-18-14-32(15-19-34)40(33-16-20-35(21-17-33)53-31-51-2)41-36-10-4-6-12-38(36)48(29-24-45-22-8-3-9-23-45)42(41)43(49)47-27-25-46(26-28-47)39-13-7-5-11-37(39)44/h4-7,10-21,40H,3,8-9,22-31H2,1-2H3.
What are the key properties of [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 737.34 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70145148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).