6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one

C36H56N6O4 — CID 69492299

IUPAC6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one
SMILESCCCCCN1C(=O)C(C)(C)c2cc(NC(C)C)c(N)cc21.CCCCCN1C(=O)C(C)(C)c2cc(NC(C)C)c([N+](=O)[O-])cc21
InChIInChI=1S/C18H27N3O3.C18H29N3O/c1-6-7-8-9-20-15-11-16(21(23)24)14(19-12(2)3)10-13(15)18(4,5)17(20)22;1-6-7-8-9-21-16-11-14(19)15(20-12(2)3)10-13(16)18(4,5)17(21)22/h10-12,19H,6-9H2,1-5H3;10-12,20H,6-9,19H2,1-5H3
InChIKeyZVAXAKRMSKASQX-UHFFFAOYSA-N
MW636.88 g/mol
LogP8.13
Rot. Bonds13

About 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one

6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one (PubChem CID 69492299) has the molecular formula C36H56N6O4 and a molecular weight of 636.88 g/mol. Its IUPAC name is 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one.

Molecular Properties

Compound Name6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one
PubChem CID69492299
Molecular FormulaC36H56N6O4
Molecular Weight636.88 g/mol
Exact Mass636.44
IUPAC Name6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one
SMILESCCCCCN1C(=O)C(C)(C)c2cc(NC(C)C)c(N)cc21.CCCCCN1C(=O)C(C)(C)c2cc(NC(C)C)c([N+](=O)[O-])cc21
InChIInChI=1S/C18H27N3O3.C18H29N3O/c1-6-7-8-9-20-15-11-16(21(23)24)14(19-12(2)3)10-13(15)18(4,5)17(20)22;1-6-7-8-9-21-16-11-14(19)15(20-12(2)3)10-13(16)18(4,5)17(21)22/h10-12,19H,6-9H2,1-5H3;10-12,20H,6-9,19H2,1-5H3
InChIKeyZVAXAKRMSKASQX-UHFFFAOYSA-N
XLogP8.13
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one?
The IUPAC name of 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one (CID 69492299) is 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one.
What is the SMILES notation for 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one?
The canonical SMILES for 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one is CCCCCN1C(=O)C(C)(C)c2cc(NC(C)C)c(N)cc21.CCCCCN1C(=O)C(C)(C)c2cc(NC(C)C)c([N+](=O)[O-])cc21.
What is the InChIKey of 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one?
The InChIKey is ZVAXAKRMSKASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C18H29N3O/c1-6-7-8-9-20-15-11-16(21(23)24)14(19-12(2)3)10-13(15)18(4,5)17(20)22;1-6-7-8-9-21-16-11-14(19)15(20-12(2)3)10-13(16)18(4,5)17(21)22/h10-12,19H,6-9H2,1-5H3;10-12,20H,6-9,19H2,1-5H3.
What are the key properties of 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one?
6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one has a molecular weight of 636.88 g/mol, XLogP of 8.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one is sourced from PubChem (CID 69492299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).