5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole — IUPAC name, SMILES, InChIKey & properties

Name: 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole

5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole (PubChem CID 157441986) has the molecular formula C100H133ClN12O2S and a molecular weight of 1602.77 g/mol. Its IUPAC name is 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole.

Molecular Properties

Compound Name	5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole
PubChem CID	157441986
Molecular Formula	C100H133ClN12O2S
Molecular Weight	1602.77 g/mol
Exact Mass	1601.01
IUPAC Name	5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole
SMILES	CC(C)C1=NC=CC1.CC(C)n1ccc2ccccc21.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1ccnc1.CCCCCC(=O)c1ccc2c(c1)CC(C(C)C)=N2.Cc1cc2ccccc2n1C(C)C.Cc1cc2oc(C(C)C)nc2cc1Cl.Cc1ccc2sc(C(C)C)nc2c1.Cc1cccc2c1CC(C(C)C)=N2
InChI	InChI=1S/C17H23NO.2C12H15N.C11H12ClNO.C11H13NS.C11H13N.2C7H11N.2C6H10N2/c1-4-5-6-7-17(19)13-8-9-15-14(10-13)11-16(18-15)12(2)3;1-8(2)12-7-10-9(3)5-4-6-11(10)13-12;1-9(2)13-10(3)8-11-6-4-5-7-12(11)13;1-6(2)11-13-9-5-8(12)7(3)4-10(9)14-11;1-7(2)11-12-9-6-8(3)4-5-10(9)13-11;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-6(2)8-4-3-7-5-8;1-6(2)8-5-3-4-7-8/h8-10,12H,4-7,11H2,1-3H3;4-6,8H,7H2,1-3H3;4-9H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-9H,1-2H3;3-7H,1-2H3;3,5-6H,4H2,1-2H3;2*3-6H,1-2H3
InChIKey	BRTWDKHSVBIPGH-UHFFFAOYSA-N
XLogP	29.41
TPSA	143.50 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	15
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.77
LogP ≤ 5	29.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole?

The IUPAC name of 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole (CID 157441986) is 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole.

What is the SMILES notation for 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole?

The canonical SMILES for 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole is CC(C)C1=NC=CC1.CC(C)n1ccc2ccccc21.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1ccnc1.CCCCCC(=O)c1ccc2c(c1)CC(C(C)C)=N2.Cc1cc2ccccc2n1C(C)C.Cc1cc2oc(C(C)C)nc2cc1Cl.Cc1ccc2sc(C(C)C)nc2c1.Cc1cccc2c1CC(C(C)C)=N2.

What is the InChIKey of 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole?

The InChIKey is BRTWDKHSVBIPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO.2C12H15N.C11H12ClNO.C11H13NS.C11H13N.2C7H11N.2C6H10N2/c1-4-5-6-7-17(19)13-8-9-15-14(10-13)11-16(18-15)12(2)3;1-8(2)12-7-10-9(3)5-4-6-11(10)13-12;1-9(2)13-10(3)8-11-6-4-5-7-12(11)13;1-6(2)11-13-9-5-8(12)7(3)4-10(9)14-11;1-7(2)11-12-9-6-8(3)4-5-10(9)13-11;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;1-6(2)8-4-3-7-5-8;1-6(2)8-5-3-4-7-8/h8-10,12H,4-7,11H2,1-3H3;4-6,8H,7H2,1-3H3;4-9H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-9H,1-2H3;3-7H,1-2H3;3,5-6H,4H2,1-2H3;2*3-6H,1-2H3.

What are the key properties of 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole?

Where does this data come from?

All data for 5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-yl-1,3-benzothiazole;2-methyl-1-propan-2-ylindole;4-methyl-2-propan-2-yl-3H-indole;1-propan-2-ylimidazole;1-propan-2-ylindole;1-(2-propan-2-yl-3H-indol-5-yl)hexan-1-one;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;2-propan-2-yl-3H-pyrrole is sourced from PubChem (CID 157441986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).