1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole

C23H29ClN2O2 — CID 142903061

IUPAC1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole
SMILESC=O.Cc1c[nH]c2c(OCCN3CCCC3)cccc12.Cc1cccc(Cl)c1
InChIInChI=1S/C15H20N2O.C7H7Cl.CH2O/c1-12-11-16-15-13(12)5-4-6-14(15)18-10-9-17-7-2-3-8-17;1-6-3-2-4-7(8)5-6;1-2/h4-6,11,16H,2-3,7-10H2,1H3;2-5H,1H3;1H2
InChIKeySPYVEXHZELOWIQ-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.41
Rot. Bonds4

About 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole

1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole (PubChem CID 142903061) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole
PubChem CID142903061
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole
SMILESC=O.Cc1c[nH]c2c(OCCN3CCCC3)cccc12.Cc1cccc(Cl)c1
InChIInChI=1S/C15H20N2O.C7H7Cl.CH2O/c1-12-11-16-15-13(12)5-4-6-14(15)18-10-9-17-7-2-3-8-17;1-6-3-2-4-7(8)5-6;1-2/h4-6,11,16H,2-3,7-10H2,1H3;2-5H,1H3;1H2
InChIKeySPYVEXHZELOWIQ-UHFFFAOYSA-N
XLogP5.41
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole?
The IUPAC name of 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole (CID 142903061) is 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole.
What is the SMILES notation for 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole?
The canonical SMILES for 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole is C=O.Cc1c[nH]c2c(OCCN3CCCC3)cccc12.Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole?
The InChIKey is SPYVEXHZELOWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C7H7Cl.CH2O/c1-12-11-16-15-13(12)5-4-6-14(15)18-10-9-17-7-2-3-8-17;1-6-3-2-4-7(8)5-6;1-2/h4-6,11,16H,2-3,7-10H2,1H3;2-5H,1H3;1H2.
What are the key properties of 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole?
1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole has a molecular weight of 400.95 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole is sourced from PubChem (CID 142903061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).