4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine

C36H34N4OS — CID 171073806

IUPAC4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine
SMILESCc1c[nH]c2ccc(-c3ccc4c(c3)Sc3cc(-c5ccc6[nH]cc(C)c6c5)ccc3N4CCN3CCOCC3)cc12
InChIInChI=1S/C36H34N4OS/c1-23-21-37-31-7-3-25(17-29(23)31)27-5-9-33-35(19-27)42-36-20-28(26-4-8-32-30(18-26)24(2)22-38-32)6-10-34(36)40(33)12-11-39-13-15-41-16-14-39/h3-10,17-22,37-38H,11-16H2,1-2H3
InChIKeyVDGHMDYYYSUPHV-UHFFFAOYSA-N
MW570.76 g/mol
LogP8.53
Rot. Bonds5

About 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine

4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine (PubChem CID 171073806) has the molecular formula C36H34N4OS and a molecular weight of 570.76 g/mol. Its IUPAC name is 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine
PubChem CID171073806
Molecular FormulaC36H34N4OS
Molecular Weight570.76 g/mol
Exact Mass570.25
IUPAC Name4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine
SMILESCc1c[nH]c2ccc(-c3ccc4c(c3)Sc3cc(-c5ccc6[nH]cc(C)c6c5)ccc3N4CCN3CCOCC3)cc12
InChIInChI=1S/C36H34N4OS/c1-23-21-37-31-7-3-25(17-29(23)31)27-5-9-33-35(19-27)42-36-20-28(26-4-8-32-30(18-26)24(2)22-38-32)6-10-34(36)40(33)12-11-39-13-15-41-16-14-39/h3-10,17-22,37-38H,11-16H2,1-2H3
InChIKeyVDGHMDYYYSUPHV-UHFFFAOYSA-N
XLogP8.53
TPSA47.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3,7-bis(1H-indazol-6-yl)phenothiazin-10-yl]ethyl]morpholine
CID 171073413
3-bromo-7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073514
2,8-bis(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073548
2,8-bis(3-methyl-2H-indazol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073745
[4-(3-methyl-1H-indol-5-yl)phenyl]methanamine
CID 116996502
5-(3-methyl-1H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 82387136
3-morpholin-4-yl-N-(3-phenothiazin-10-ylpropyl)propan-1-amine
CID 171358116
4-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]morpholine
CID 19426661
N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide
CID 171073488
3-methyl-5-(3-piperazin-1-ylpropyl)-1H-indole
CID 116996532
tert-butyl 4-[7-bromo-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]indazole-1-carboxylate
CID 171073645
2-(5-methoxy-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 113209588

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine (CID 171073806) is 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine is Cc1c[nH]c2ccc(-c3ccc4c(c3)Sc3cc(-c5ccc6[nH]cc(C)c6c5)ccc3N4CCN3CCOCC3)cc12.
What is the InChIKey of 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine?
The InChIKey is VDGHMDYYYSUPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4OS/c1-23-21-37-31-7-3-25(17-29(23)31)27-5-9-33-35(19-27)42-36-20-28(26-4-8-32-30(18-26)24(2)22-38-32)6-10-34(36)40(33)12-11-39-13-15-41-16-14-39/h3-10,17-22,37-38H,11-16H2,1-2H3.
What are the key properties of 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine?
4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine has a molecular weight of 570.76 g/mol, XLogP of 8.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,7-bis(3-methyl-1H-indol-5-yl)phenothiazin-10-yl]ethyl]morpholine is sourced from PubChem (CID 171073806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).