4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

C28H27Cl2N3O2 — CID 44535926

IUPAC4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(-c3cc4cc(Cl)c(Cl)cc4[nH]3)cc2)cc1OCCN1CCCC1
InChIInChI=1S/C28H27Cl2N3O2/c1-18-4-9-22(16-27(18)35-13-12-33-10-2-3-11-33)31-28(34)20-7-5-19(6-8-20)25-15-21-14-23(29)24(30)17-26(21)32-25/h4-9,14-17,32H,2-3,10-13H2,1H3,(H,31,34)
InChIKeyMJBBMDAKKVTGTK-UHFFFAOYSA-N
MW508.45 g/mol
LogP7.18
Rot. Bonds7

About 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide (PubChem CID 44535926) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
PubChem CID44535926
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC Name4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(-c3cc4cc(Cl)c(Cl)cc4[nH]3)cc2)cc1OCCN1CCCC1
InChIInChI=1S/C28H27Cl2N3O2/c1-18-4-9-22(16-27(18)35-13-12-33-10-2-3-11-33)31-28(34)20-7-5-19(6-8-20)25-15-21-14-23(29)24(30)17-26(21)32-25/h4-9,14-17,32H,2-3,10-13H2,1H3,(H,31,34)
InChIKeyMJBBMDAKKVTGTK-UHFFFAOYSA-N
XLogP7.18
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Nik-12192
CID 9870097
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide
CID 9916089
2-(4-chlorophenyl)-N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-1H-indole-5-carboxamide
CID 44532787
(2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
CID 44533547
(2Z,4E)-N-[3-[4-[3-(2-anilino-2-oxoethoxy)phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
CID 44534005
4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44535925
4-(5,6-Dichloro-1H-indol-2-yl)-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4yl)-benzamide
CID 9805501
4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 9912750
3,4-Dichlorophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) k etone
CID 5135061
N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-3-methoxybenzamide
CID 44535920
4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 44535922
N-(1-benzylpiperidin-4-yl)-4-(5,6-dichloro-1H-indol-2-yl)-2-methoxybenzamide
CID 44535924

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide (CID 44535926) is 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The canonical SMILES for 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(-c3cc4cc(Cl)c(Cl)cc4[nH]3)cc2)cc1OCCN1CCCC1.
What is the InChIKey of 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The InChIKey is MJBBMDAKKVTGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-18-4-9-22(16-27(18)35-13-12-33-10-2-3-11-33)31-28(34)20-7-5-19(6-8-20)25-15-21-14-23(29)24(30)17-26(21)32-25/h4-9,14-17,32H,2-3,10-13H2,1H3,(H,31,34).
What are the key properties of 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide has a molecular weight of 508.45 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide is sourced from PubChem (CID 44535926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).