trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid

C24H29N3O2 — CID 70280381

IUPACtrans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(CNc1ccccc1N[C@@H]1CCCC[C@H]1C(=O)O)cn2C
InChIInChI=1S/C24H29N3O2/c1-16-8-7-13-22-23(16)17(15-27(22)2)14-25-20-11-5-6-12-21(20)26-19-10-4-3-9-18(19)24(28)29/h5-8,11-13,15,18-19,25-26H,3-4,9-10,14H2,1-2H3,(H,28,29)/t18-,19-/m1/s1
InChIKeyQOOXBASGKBDDIG-RTBURBONSA-N
MW391.52 g/mol
LogP5.15
Rot. Bonds6

About trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid (PubChem CID 70280381) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid
PubChem CID70280381
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Nametrans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(CNc1ccccc1N[C@@H]1CCCC[C@H]1C(=O)O)cn2C
InChIInChI=1S/C24H29N3O2/c1-16-8-7-13-22-23(16)17(15-27(22)2)14-25-20-11-5-6-12-21(20)26-19-10-4-3-9-18(19)24(28)29/h5-8,11-13,15,18-19,25-26H,3-4,9-10,14H2,1-2H3,(H,28,29)/t18-,19-/m1/s1
InChIKeyQOOXBASGKBDDIG-RTBURBONSA-N
XLogP5.15
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid (CID 70280381) is trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid is Cc1cccc2c1c(CNc1ccccc1N[C@@H]1CCCC[C@H]1C(=O)O)cn2C.
What is the InChIKey of trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid?
The InChIKey is QOOXBASGKBDDIG-RTBURBONSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16-8-7-13-22-23(16)17(15-27(22)2)14-25-20-11-5-6-12-21(20)26-19-10-4-3-9-18(19)24(28)29/h5-8,11-13,15,18-19,25-26H,3-4,9-10,14H2,1-2H3,(H,28,29)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid has a molecular weight of 391.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70280381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).