1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole

C50H44Cl6N6S — CID 157302587

IUPAC1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole

SMILESCc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)cnc2[nH]1.Cc1cc2cc(Cl)sc2[nH]1.Cc1ccc(Cl)cc1.Cc1ccc2c(Cl)c[nH]c2c1.Cc1ccc2cc(Cl)ncc2c1

InChIInChI=1S/C10H8ClN.2C9H8ClN.C8H7ClN2.C7H6ClNS.C7H7Cl/c1-7-2-3-8-5-10(11)12-6-9(8)4-7;1-6-4-7-5-8(10)2-3-9(7)11-6;1-6-2-3-7-8(10)5-11-9(7)4-6;1-5-2-6-3-7(9)4-10-8(6)11-5;1-4-2-5-3-6(8)10-7(5)9-4;1-6-2-4-7(8)5-3-6/h2-6H,1H3;2*2-5,11H,1H3;2-4H,1H3,(H,10,11);2-3,9H,1H3;2-5H,1H3

InChIKeyBCBPWFBOKOMZNP-UHFFFAOYSA-N

MW973.73 g/mol

LogP17.82

Rot. Bonds

About 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole

1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole (PubChem CID 157302587) has the molecular formula C50H44Cl6N6S and a molecular weight of 973.73 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole.

Molecular Properties

Compound Name	1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole
PubChem CID	157302587
Molecular Formula	C50H44Cl6N6S
Molecular Weight	973.73 g/mol
Exact Mass	970.15
IUPAC Name	1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole
SMILES	Cc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)cnc2[nH]1.Cc1cc2cc(Cl)sc2[nH]1.Cc1ccc(Cl)cc1.Cc1ccc2c(Cl)c[nH]c2c1.Cc1ccc2cc(Cl)ncc2c1
InChI	InChI=1S/C10H8ClN.2C9H8ClN.C8H7ClN2.C7H6ClNS.C7H7Cl/c1-7-2-3-8-5-10(11)12-6-9(8)4-7;1-6-4-7-5-8(10)2-3-9(7)11-6;1-6-2-3-7-8(10)5-11-9(7)4-6;1-5-2-6-3-7(9)4-10-8(6)11-5;1-4-2-5-3-6(8)10-7(5)9-4;1-6-2-4-7(8)5-3-6/h2-6H,1H3;2*2-5,11H,1H3;2-4H,1H3,(H,10,11);2-3,9H,1H3;2-5H,1H3
InChIKey	BCBPWFBOKOMZNP-UHFFFAOYSA-N
XLogP	17.82
TPSA	88.94 Å²
H-Bond Donors	4
H-Bond Acceptors	3
Rotatable Bonds
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.73
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole?

The IUPAC name of 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole (CID 157302587) is 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole.

What is the SMILES notation for 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole?

The canonical SMILES for 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole is Cc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)cnc2[nH]1.Cc1cc2cc(Cl)sc2[nH]1.Cc1ccc(Cl)cc1.Cc1ccc2c(Cl)c[nH]c2c1.Cc1ccc2cc(Cl)ncc2c1.

What is the InChIKey of 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole?

The InChIKey is BCBPWFBOKOMZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN.2C9H8ClN.C8H7ClN2.C7H6ClNS.C7H7Cl/c1-7-2-3-8-5-10(11)12-6-9(8)4-7;1-6-4-7-5-8(10)2-3-9(7)11-6;1-6-2-3-7-8(10)5-11-9(7)4-6;1-5-2-6-3-7(9)4-10-8(6)11-5;1-4-2-5-3-6(8)10-7(5)9-4;1-6-2-4-7(8)5-3-6/h2-6H,1H3;2*2-5,11H,1H3;2-4H,1H3,(H,10,11);2-3,9H,1H3;2-5H,1H3.

What are the key properties of 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole?

1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole has a molecular weight of 973.73 g/mol, XLogP of 17.82, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole is sourced from PubChem (CID 157302587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).