2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate

C36H43N3O2 — CID 159768492

IUPAC2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
SMILESCC(C)(C)c1cc2cc(N)ccc2[nH]1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1
InChIInChI=1S/C24H27NO2.C12H16N2/c1-24(2,3)22-14-19-12-15(5-10-21(19)25-22)11-18-9-8-17(16-6-7-16)13-20(18)23(26)27-4;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h5,8-10,12-14,16,25H,6-7,11H2,1-4H3;4-7,14H,13H2,1-3H3
InChIKeyNFUTZITXSQKQDU-UHFFFAOYSA-N
MW549.76 g/mol
LogP8.77
Rot. Bonds4

About 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate

2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate (PubChem CID 159768492) has the molecular formula C36H43N3O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate.

Molecular Properties

Compound Name2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
PubChem CID159768492
Molecular FormulaC36H43N3O2
Molecular Weight549.76 g/mol
Exact Mass549.34
IUPAC Name2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
SMILESCC(C)(C)c1cc2cc(N)ccc2[nH]1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1
InChIInChI=1S/C24H27NO2.C12H16N2/c1-24(2,3)22-14-19-12-15(5-10-21(19)25-22)11-18-9-8-17(16-6-7-16)13-20(18)23(26)27-4;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h5,8-10,12-14,16,25H,6-7,11H2,1-4H3;4-7,14H,13H2,1-3H3
InChIKeyNFUTZITXSQKQDU-UHFFFAOYSA-N
XLogP8.77
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
The IUPAC name of 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate (CID 159768492) is 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate.
What is the SMILES notation for 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
The canonical SMILES for 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate is CC(C)(C)c1cc2cc(N)ccc2[nH]1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1.
What is the InChIKey of 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
The InChIKey is NFUTZITXSQKQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2.C12H16N2/c1-24(2,3)22-14-19-12-15(5-10-21(19)25-22)11-18-9-8-17(16-6-7-16)13-20(18)23(26)27-4;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h5,8-10,12-14,16,25H,6-7,11H2,1-4H3;4-7,14H,13H2,1-3H3.
What are the key properties of 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate?
2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate has a molecular weight of 549.76 g/mol, XLogP of 8.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate is sourced from PubChem (CID 159768492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).